lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(O)c2c(n1)OCC(CCCc1ccccc1)=N2
InChIKey: ASQOAMBEDKYHRZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 284.32, ALogP 2.25, HBA 6, HBD 2, PSA 93.62, QED 0.9
Compound (SMILES): Nc1nc(O)c2c(n1)OCC(CCCCc1ccccc1)=N2
InChIKey: XHVBKALUMNKOEW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.35, ALogP 2.64, HBA 6, HBD 2, PSA 93.62, QED 0.83
Compound (SMILES): CCCCCC1=Nc2c(O)nc(N)nc2OC1
InChIKey: SNGZLODALVKJBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (unknown origin) using dihydrofolic acid as substrate by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 236.27, ALogP 1.81, HBA 6, HBD 2, PSA 93.62, QED 0.78
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCC[N+](C)(C)Cc3ccccc3)(CC1=O)C2.[Br-]
InChIKey: AYGAVXJDEXPGHJ-DBIONIRXSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 480.71, ALogP 6.18, HBA 3, HBD 0, PSA 43.37, QED 0.36
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCOC(=O)[C@]3(C)CCC[C@@]4(C)[C@@H]5CC[C@@]6(C)C[C@]5(CC[C@@H]43)CC6=O)(CC1=O)C2.[Br-].[Br-]
InChIKey: WTNJHKLEURBEIK-AJJKQAHHSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 919.43, ALogP 12.09, HBA 6, HBD 0, PSA 86.74, QED 0.07
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCOC(=O)[C@]3(C)CCC[C@@]4(C)[C@@H]5CC[C@@]6(C)C[C@]5(CC[C@@H]43)CC6=O)(CC1=O)C2.[Br-].[Br-]
InChIKey: XMBQLZUGOZTXPX-UTZVVGESSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 947.48, ALogP 12.87, HBA 6, HBD 0, PSA 86.74, QED 0.06
Compound (SMILES): C[C@@]12CC[C@@H]3[C@]4(CC[C@H]5[C@@]3(C)CCC[C@@]5(C)C(=O)OCC[N+](C)(C)CCCCCCCCC[N+](C)(C)CCOC(=O)[C@]3(C)CCC[C@@]5(C)[C@@H]6CC[C@@]7(C)C[C@]6(CC[C@@H]53)C[C@H]7OC(=O)CCCCCCCCC(=O)O[C@@H]1C4)C2.[Br-].[Br-]
InChIKey: ILDRHWHGJXOCRT-SPTSPLRXSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 1075.65
Compound (SMILES): C[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCC[N+](C)(C)C)[C@@H]2CC[C@]1(Cl)C3.[I-]
InChIKey: ZQEMTROOIMSNRX-IZVJKSSSSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 425.08, ALogP 5.65, HBA 2, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): C[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCC[N+](C)(C)Cc4ccccc4)[C@@H]2CC[C@]1(Cl)C3.[Br-]
InChIKey: VVEZDYZVKNBPHF-PRQQZGLHSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.18, ALogP 7.22, HBA 2, HBD 0, PSA 26.3, QED 0.23
Compound (SMILES): COc1cccc(Oc2ccc3c(c2)CC(N)c2n[nH]c(=O)n2-3)c1
InChIKey: VCBLZTXGJOQIDA-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of KAT2 (unknown origin)
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 324.34, ALogP 1.92, HBA 6, HBD 2, PSA 95.16, QED 0.77
Compound (SMILES): COc1cccc(Oc2ccc3c(c2)CC(N)c2nncn2-3)c1
InChIKey: VUOKVRGWZSAQBI-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of KAT2 (unknown origin)
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 308.34, ALogP 2.62, HBA 6, HBD 1, PSA 75.19, QED 0.8
Compound (SMILES): NC1Cc2cc(Oc3ccccc3)ccc2-n2cnnc21
InChIKey: YVBNPYJCXOEMTB-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of KAT2 (unknown origin)
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 278.31, ALogP 2.62, HBA 5, HBD 1, PSA 65.96, QED 0.78
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc[nH]c2c1
InChIKey: JNUFDOAGGSSJSL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of HYSGRGKacGGKacGLGKacGGAKacRHRK(Biotin)-OH from human BRD4 by alpha screen assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 213.24, ALogP 2.83, HBA 3, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncn(Cc3ccc(Cl)cc3)c2c1
InChIKey: LQZYUCMXNLZQAF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 using H-YSGRGKacGGKacGLGKacGGAKacRHRK(biotin)-OH as substrate incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.81, ALogP 5.01, HBA 4, HBD 0, PSA 43.85, QED 0.53
Compound (SMILES): NCC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: VODMTJGRVGLIBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 488.47, ALogP 3.38, HBA 7, HBD 2, PSA 117.63, QED 0.4
Compound (SMILES): C[C@H](N)C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: RTLWTNGNXISZBI-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 502.5, ALogP 3.77, HBA 7, HBD 2, PSA 117.63, QED 0.39
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: RTLWTNGNXISZBI-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 502.5, ALogP 3.77, HBA 7, HBD 2, PSA 117.63, QED 0.39
Compound (SMILES): O=C(/C=C/[C@@H]1CCCN1)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: VLELXNRHHWXFHT-BXKJMJEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 86200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 554.57, ALogP 4.73, HBA 7, HBD 2, PSA 103.64, QED 0.25
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: DQFQFNHOUQAXFI-QPJJXVBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 92100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 542.56, ALogP 4.54, HBA 7, HBD 1, PSA 94.85, QED 0.25
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCn1ccnc1)c1ccccc1
InChIKey: AEOZDVJZTYYDHL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonist activity at guinea pig histamine H2 receptor assessed as inhibition of histamine-induced response after 30 mins
Measurement: Kd > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 313.41, ALogP 1.9, HBA 3, HBD 2, PSA 85.3, QED 0.46
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: JLNZMTDBARFXJN-RXFWQSSRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 552.67, ALogP 5.46, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)NO)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: IBHGRWMRNZCZPS-OXJNMPFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.57, ALogP 3.79, HBA 6, HBD 4, PSA 137.07, QED 0.23
Compound (SMILES): CC(=O)N1c2ccc(-c3ccccc3)cc2[C@H](NC(=O)CCCCCCC(=O)NO)C[C@@H]1C
InChIKey: YTZHQPHGROTYTO-FDDCHVKYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.57, ALogP 4.5, HBA 4, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)CCCCCCC(=O)NO)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: SUNGCKMWYWAHPK-FDDCHVKYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.58, ALogP 4.77, HBA 5, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CNCc1ccc(-c2ccc3c(c2)[C@H](NC(=O)OC(C)C)C[C@H](C)N3C(C)=O)cc1
InChIKey: PXCIUCWFKRTXSJ-KSFYIVLOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.53, ALogP 4.39, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC1(C)C(N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)N/N=C/C=C/c1ccc([N+](=O)[O-])o1
InChIKey: JTUXTPWYZXWOIB-LWWHHIEBSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His6-tagged p97 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ATPase activity measured after 60 mins by biomol green reagent based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 630.45, ALogP 5.58, HBA 8, HBD 3, PSA 173.86, QED 0.12
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc(/C=C3\N=C4SCCCCN4C3=O)c2)cc1
InChIKey: OKBNPTSVHSNLFJ-RGEXLXHISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 392.48, ALogP 4.28, HBA 5, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): C/C(=C1/N=C2SCCCCN2C1=O)c1ccccc1
InChIKey: UYWAGFKSGKWYLC-QBFSEMIESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.37, ALogP 3.14, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1N=C2SCCN2C1(c1ccccc1)c1ccccc1
InChIKey: LWGYIMDRVXONEN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.38, ALogP 2.88, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): CCOC(=O)C1CN2C(=NC(=O)C2(c2ccccc2)c2ccccc2)S1
InChIKey: LLWVWQYDADULBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 2.81, HBA 5, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): O=C1N2CCSC2=NC1(c1ccccc1)c1ccccc1
InChIKey: FYIWQGOPDHFVJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.38, ALogP 2.88, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): CCOC(=O)C1CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2S1
InChIKey: SVVQSGWDHBABGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 2.81, HBA 5, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): O=C1N=C2SCCCN2C1(c1ccccc1)c1ccccc1
InChIKey: ZFEOUZINYPNLSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.41, ALogP 3.27, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C1N2CCCSC2=NC1(c1ccccc1)c1ccccc1
InChIKey: VUZHNYOEIQDLOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.41, ALogP 3.27, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C1N=C2SCCCCN2C1(c1ccccc1)c1ccccc1
InChIKey: BPOLLSANJOHJRS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.43, ALogP 3.66, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C1N2CCCCSC2=NC1(c1ccccc1)c1ccccc1
InChIKey: PSQJRNBEXJPMGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.43, ALogP 3.66, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C1/C(=C/c2ccccc2F)N=C2SCCCN12
InChIKey: XOZIBMDIBNQQDV-FLIBITNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 2.5, HBA 3, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2F)N=C2SCCCN12
InChIKey: VWUUFSORVXGKJO-YFHOEESVSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 assessed as induction of beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.3, ALogP 2.64, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2F)N=C2SCCCN12
InChIKey: GDDXOHJBSCMDQG-WDZFZDKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.3, ALogP 2.64, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)N=C2SCCCN12
InChIKey: CDHVKCLNVBLBCF-FLIBITNWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.22, ALogP 3.13, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)N=C2SCCCN12
InChIKey: UDQJTBXMJOPUMK-FLIBITNWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 2.27, HBA 5, HBD 0, PSA 75.81, QED 0.48
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)N=C2SCCCN12
InChIKey: JZGOUOWBFXUHJO-FLIBITNWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 2.27, HBA 5, HBD 0, PSA 75.81, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\N=C3SCCCN3C2=O)cc1
InChIKey: FZDLKXUFIKGEOR-XFXZXTDPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.37, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): N=C(Nc1cccc(C2(O)CCN(C(=O)OCc3ccccc3)CC2)c1)c1cccs1
InChIKey: LEHDBLFKAQGZNO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS assessed as conversion of L-arginine to citrulline after 30 mins
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 435.55, ALogP 4.81, HBA 5, HBD 3, PSA 85.65, QED 0.4
Compound (SMILES): N=C(Nc1cccc(C2(O)CCN(CCc3cccc(Cl)c3)CC2)c1)c1cccs1
InChIKey: BMTQLDWISLCQTB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of eNOS (unknown origin)
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 440.01, ALogP 5.37, HBA 4, HBD 3, PSA 59.35, QED 0.36
Compound (SMILES): CCCCNC(=O)N1CCC(O)(c2cccc(NC(=N)c3cccs3)c2)CC1
InChIKey: MROSJOJOSSPCOG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS assessed as conversion of L-arginine to citrulline after 30 mins
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.55, ALogP 3.98, HBA 4, HBD 4, PSA 88.45, QED 0.34
Compound (SMILES): CCCS(=O)(=O)N1CCC(O)(c2cccc(NC(=N)c3cccs3)c2)CC1
InChIKey: UJTJWZHEAQAZRO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS assessed as conversion of L-arginine to citrulline after 30 mins
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 407.56, ALogP 3.21, HBA 5, HBD 3, PSA 93.49, QED 0.51
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(O)(c2cccc(NC(=N)c3cccs3)c2)CC1
InChIKey: LIGJQFOKGFRELA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS assessed as conversion of L-arginine to citrulline after 30 mins
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 407.56, ALogP 3.21, HBA 5, HBD 3, PSA 93.49, QED 0.52
Compound (SMILES): N=C(Nc1cccc(C2(O)CCN(CCc3cccc(Cl)c3Cl)CC2)c1)c1cccs1
InChIKey: MCJAIJOQBOPBDG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of eNOS (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 474.46, ALogP 6.02, HBA 4, HBD 3, PSA 59.35, QED 0.3
Compound (SMILES): N=C(Nc1cccc(C2(O)CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1)c1cccs1
InChIKey: FJTTWZZTZPJTOO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS assessed as conversion of L-arginine to citrulline after 30 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 474.46, ALogP 6.02, HBA 4, HBD 3, PSA 59.35, QED 0.3
Compound (SMILES): Clc1c2c(nc3ccccc13)CCCC2
InChIKey: IYPJWKLHPNECFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 217.7, ALogP 3.77, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: DKUSVKBLJWMOFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 520.72, ALogP 7.88, HBA 4, HBD 3, PSA 66.05, QED 0.18
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: JZNCJJQQLROFJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.75, ALogP 8.27, HBA 4, HBD 3, PSA 66.05, QED 0.16
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: OSSPSHRRZUSXJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 548.78, ALogP 8.66, HBA 4, HBD 3, PSA 66.05, QED 0.15
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: FHUVJFQMWJHJJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 562.8, ALogP 9.05, HBA 4, HBD 3, PSA 66.05, QED 0.13
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: QUENBTRQOPYVCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 576.83, ALogP 9.44, HBA 4, HBD 3, PSA 66.05, QED 0.12
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1C
InChIKey: ABPFXCIYLKVLDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 604.88, ALogP 10.22, HBA 4, HBD 3, PSA 66.05, QED 0.1
Compound (SMILES): O=C(O)c1cc2c(-n3cc(-c4ccccc4)nn3)cccc2n1O
InChIKey: FRNMLTUFRZNRMN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDHA4 using sodium pyruvate as substrate measured every 30 secs for 5 mins by Lineweaver-Burk plot analysis in presence of 12.5 to 150 uM NADH
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.31, ALogP 2.82, HBA 6, HBD 2, PSA 93.17, QED 0.57
Compound (SMILES): O=C(O)c1cccc(-c2cn(-c3cccc4c3cc(C(=O)O)n4O)nn2)c1
InChIKey: MFUPOHGAQSPUSQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDHA4 using sodium pyruvate as substrate measured every 30 secs for 5 mins by Lineweaver-Burk plot analysis in presence of 12.5 to 150 uM NADH
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 364.32, ALogP 2.52, HBA 7, HBD 3, PSA 130.47, QED 0.47
Compound (SMILES): O=C(O)c1cccc(-c2cn(-c3ccc4cc(C(=O)O)n(O)c4c3)nn2)c1
InChIKey: UFRWPTWGKNOSGP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDHA4 using sodium pyruvate as substrate measured every 30 secs for 5 mins by Lineweaver-Burk plot analysis in presence of 12.5 to 150 uM NADH
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.32, ALogP 2.52, HBA 7, HBD 3, PSA 130.47, QED 0.47
Compound (SMILES): O=C(O)c1cc2ccc(-n3cc(CCCc4cn(-c5ccc6cc(C(=O)O)n(O)c6c5)nn4)nn3)cc2n1O
InChIKey: BQASVBUVRAVWLZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDHA4 using sodium pyruvate as substrate measured every 30 secs for 5 mins by Lineweaver-Burk plot analysis in presence of 12.5 to 150 uM NADH
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 528.49, ALogP 2.8, HBA 12, HBD 4, PSA 186.34, QED 0.21
Compound (SMILES): CCNC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: OZXPSVBSQRGYFB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 502.5, ALogP 4.63, HBA 6, HBD 2, PSA 103.64, QED 0.38
Compound (SMILES): CCCNC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: SVQVTOASDHWZRZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 516.52, ALogP 5.02, HBA 6, HBD 2, PSA 103.64, QED 0.34
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: QSFGBNSTSAEDNQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 544.53, ALogP 4.35, HBA 7, HBD 1, PSA 104.08, QED 0.38
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(C#N)c4)c3c2)CC1
InChIKey: XKPVANIUEZWDCZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 425.46, ALogP 4.49, HBA 5, HBD 1, PSA 55.19, QED 0.67
Compound (SMILES): CC(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1
InChIKey: MXUQISHOEKMUEI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 93600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 442.49, ALogP 4.82, HBA 5, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CCNC(=O)Nc1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1
InChIKey: HUKYLPYIYFELMJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 81700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 486.54, ALogP 4.76, HBA 5, HBD 3, PSA 72.53, QED 0.47
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc5nonc45)c3c2)CC1
InChIKey: SHNNJOOHYANVQG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 442.45, ALogP 4.15, HBA 7, HBD 1, PSA 70.32, QED 0.51
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc5cccnc5c4)c3c2)CC1
InChIKey: XXERFIJBIUXNLE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 75800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 451.5, ALogP 5.17, HBA 5, HBD 1, PSA 44.29, QED 0.46
Compound (SMILES): [2H]C(Nc1cc(C(F)(F)F)cc2ncc(N3CCN(C)CC3)cc12)c1cccc([N+](=O)[O-])c1
InChIKey: JIYPGFPFAVEPFX-YSOHJTORSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.45, ALogP 4.53, HBA 6, HBD 1, PSA 74.54, QED 0.46
Compound (SMILES): [2H]C(Nc1cc(C(F)(F)F)cc2ncc(N3CCN(C(C)=O)CC3)cc12)c1cccc([N+](=O)[O-])c1
InChIKey: DORMVCLDXDMKMM-YSOHJTORSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.46, ALogP 4.44, HBA 6, HBD 1, PSA 91.61, QED 0.44
Compound (SMILES): [2H]C([2H])(O)CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: IEQYRWPMNVPDLX-KNXIQCGSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.47, ALogP 3.89, HBA 7, HBD 2, PSA 94.77, QED 0.4
Compound (SMILES): [2H]C(Nc1cc(C(F)(F)F)cc2ncc(N3CCN(CC([2H])([2H])O)CC3)cc12)c1cccc([N+](=O)[O-])c1
InChIKey: IEQYRWPMNVPDLX-BAVZAHHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mins by FluxOR thallium assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 475.47, ALogP 3.89, HBA 7, HBD 2, PSA 94.77, QED 0.4
Compound (SMILES): O=CN(O)C(Cc1ccc(C(=O)O)cc1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: VZDQUYBTCHUAJS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 539.48, ALogP 4.31, HBA 7, HBD 2, PSA 130.44, QED 0.21
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)[C@H]1CCCO1
InChIKey: QYMSAHRHXPUNSA-MUMRKEEXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 475.44, ALogP 3.55, HBA 7, HBD 1, PSA 102.37, QED 0.34
Compound (SMILES): CC1(C)OC[C@H](CC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: GPQULZGUYNODGJ-FUBQLUNQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 519.49, ALogP 3.91, HBA 8, HBD 1, PSA 111.6, QED 0.29
Compound (SMILES): COc1ccccc1/C=C1\N=C2SCCCN2C1=O
InChIKey: RAWGXWUDNKRGHQ-LUAWRHEFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.37, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\N=C3SCCCN3C2=O)cc1OC
InChIKey: KPWCPPBAOAAQRC-FLIBITNWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.38, HBA 5, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): COc1cccc(/C=C2\N=C3SCCCN3C2=O)c1OC
InChIKey: BEJABIGGCSYDJF-LUAWRHEFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.38, HBA 5, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\N=C3SCCCN3C2=O)c(OC)c1
InChIKey: VJGBJSCFWTWOIR-WQLSENKSSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 assessed as induction of beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.38, HBA 5, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): CC(C)c1ccc(/C=C2\N=C3SCCCN3C2=O)cc1
InChIKey: ONQXDSAOZGJTQF-UVTDQMKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.4, ALogP 3.49, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C3SCCCN3C2=O)cc1
InChIKey: NZVVIFOMXVSSOZ-RAXLEYEMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 287.39, ALogP 2.43, HBA 4, HBD 0, PSA 35.91, QED 0.78
Compound (SMILES): O=C1/C(=C/c2cccc(Oc3ccccc3)c2)N=C2SCCCN12
InChIKey: AFDRRYWYTXYOJI-LGMDPLHJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 4.15, HBA 4, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3)c2)N=C2SCCCN12
InChIKey: WYZZEBCEIWNKCQ-AQTBWJFISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.44, ALogP 3.94, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: XJBQRMOGMULGPP-PDGQHHTCSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 assessed as induction of beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.89, ALogP 4.6, HBA 4, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)N=C2SCCCN12
InChIKey: STEMEZOWSYEKBF-PDGQHHTCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.89, ALogP 4.6, HBA 4, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)N=C2SCCCN12
InChIKey: XHZPDJWLDJSJEG-ZDLGFXPLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 419.33, ALogP 5.25, HBA 4, HBD 0, PSA 41.9, QED 0.64
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)N=C2SCCCN12
InChIKey: OFXGLLJUEZXTBC-WQRHYEAKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.33, ALogP 5.25, HBA 4, HBD 0, PSA 41.9, QED 0.64
Compound (SMILES): O=C(Oc1cccc(/C=C2\N=C3SCCCN3C2=O)c1)c1ccccc1
InChIKey: QFKUTMZIJHAEGY-LGMDPLHJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 3.58, HBA 5, HBD 0, PSA 58.97, QED 0.47
Compound (SMILES): O=C(Oc1cccc(/C=C2\N=C3SCCCN3C2=O)c1)c1ccc(Cl)cc1
InChIKey: OJQWPKHJTWYDHA-ATVHPVEESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.87, ALogP 4.24, HBA 5, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): O=C1/C(=C/C=C/c2ccccc2)N=C2SCCCN12
InChIKey: JUDWZGFRAKZCAL-VEJZVKIUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 2.92, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): O=C1N=C2SCCCN2/C1=C\C=C\c1ccccc1
InChIKey: APRBPPZVNUNKCS-VEJZVKIUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 2.92, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccccc3)cc2)N=C2SCCCCN12
InChIKey: SMXWEELYOFIWGW-JXAWBTAJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 334.44, ALogP 4.42, HBA 3, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cccc(Oc3ccccc3)c2)N=C2SCCCCN12
InChIKey: MVJJGIOLTJZDSD-JXAWBTAJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.44, ALogP 4.55, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3)c2)N=C2SCCCCN12
InChIKey: TYPYKTGWUCNEDE-RGEXLXHISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 364.47, ALogP 4.33, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCCCN12
InChIKey: ZUALWPVGMXNPBN-UYRXBGFRSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 assessed as induction of beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.92, ALogP 4.99, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)N=C2SCCCCN12
InChIKey: DFGYYJBCGOVQHP-UYRXBGFRSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 assessed as induction of beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.92, ALogP 4.99, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)N=C2SCCCCN12
InChIKey: NEHXBXHIBHJACX-UYRXBGFRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 398.92, ALogP 4.99, HBA 4, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)N=C2SCCCCN12
InChIKey: WHWVZMKQQBJZQV-ODLFYWEKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 433.36, ALogP 5.64, HBA 4, HBD 0, PSA 41.9, QED 0.59
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(F)cc3)c2)N=C2SCCCCN12
InChIKey: LTOMIGDXDJJDTE-UYRXBGFRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 382.46, ALogP 4.47, HBA 4, HBD 0, PSA 41.9, QED 0.73
Compound (SMILES): CCOC(=O)COc1cccc(/C=C2\N=C3SCCCCN3C2=O)c1
InChIKey: PHXLKIQQLZJXSP-PTNGSMBKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 2.69, HBA 6, HBD 0, PSA 68.2, QED 0.6
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: OKEQUIXTUXJQNT-SXUGAWPOSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in CHO cells assessed as induction of LPI-induced beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 620.67, ALogP 2.36, HBA 11, HBD 7, PSA 203.44, QED 0.04
Compound (SMILES): O=C1/C(=C/c2ccccc2)N=C2SCCCN12
InChIKey: VPVLVCLXJKWFTA-LUAWRHEFSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 assessed as induction of beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.32, ALogP 2.36, HBA 3, HBD 0, PSA 32.67, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)N=C2SCCCN12
InChIKey: SBWMAEWKXXBSGJ-FLIBITNWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.76, ALogP 3.02, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2cccc(Cl)c2)N=C2SCCCN12
InChIKey: GWJYZCALWBDHTL-FLIBITNWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.76, ALogP 3.02, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)N=C2SCCCN12
InChIKey: QIOSBVONOYJYHD-FLIBITNWSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 assessed as induction of beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.76, ALogP 3.02, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2cccc(Cl)c2Cl)N=C2SCCCN12
InChIKey: PBHQXZWCGJMABF-YFHOEESVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.21, ALogP 3.67, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2Cl)N=C2SCCCN12
InChIKey: PDVQMRNULGDUHO-WDZFZDKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.21, ALogP 3.67, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C1/C(=C/c2c(Cl)cccc2Cl)N=C2SCCCN12
InChIKey: PCLSYWYZRQXVAJ-XFFZJAGNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.21, ALogP 3.67, HBA 3, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6cccnc6[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: GBEUKTWTUSPHEE-JWJWXJQQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in African green monkey CV1 cells after 17 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 479.6, ALogP 4.13, HBA 4, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): CC1=C(C(=O)SC(C)(C)C)C(/C(C)=C/c2ccccc2)C=C(c2ccccc2)N1
InChIKey: MKONNNAFOIOGDI-FBMGVBCBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat Cav1.2 channel in rat mesenteric artery assessed as relaxation of 70 mM K+ induced contraction
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 403.59, ALogP 6.68, HBA 3, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-AVCFJVEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: LCIQFCBYTOZSAR-UWUGKGPKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 662.86, ALogP 3.53, HBA 10, HBD 4, PSA 151.98, QED 0.25