lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N1CCC(c2c[nH]c3ncccc23)C1)C1(c2ccc(F)cc2)CC1
InChIKey: UHQNJKXPEWRUIP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 349.41, ALogP 3.75, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): O=C(N1CCC(c2c[nH]c3ncccc23)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: SOIBPYGBIPSWPT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.86, ALogP 4.26, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): CC(C)(C(=O)N1CCC(c2c[nH]c3ncccc23)C1)c1ccc(Cl)cc1
InChIKey: VGKMTBSSNGZXKS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.88, ALogP 4.51, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): O=C(N1CCC(c2c[nH]c3ncccc23)C1)C1(c2ccc(Cl)cc2)CCC1
InChIKey: PKUVHSPUWXCLGI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 379.89, ALogP 4.65, HBA 2, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)c(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIKey: YEVSHPJPZMOPOG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 471.56, ALogP 4.41, HBA 7, HBD 0, PSA 110.48, QED 0.4
Compound (SMILES): CCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCCCC1
InChIKey: RSFGEIMRRNTSHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.52, ALogP 3.31, HBA 7, HBD 0, PSA 110.48, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1[N+](=O)[O-]
InChIKey: RJBHRIIEYCYSRK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 461.57, ALogP 3.82, HBA 7, HBD 1, PSA 119.27, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCCCC1
InChIKey: ZZBJVVMXMMDHEW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 409.49, ALogP 3.06, HBA 7, HBD 0, PSA 110.48, QED 0.57
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)C1
InChIKey: JTUQQNGPPZILDJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 531.58, ALogP 5.18, HBA 7, HBD 0, PSA 110.48, QED 0.4
Compound (SMILES): CCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIKey: GMITTXRKDVNPGH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 491.64, ALogP 4.73, HBA 7, HBD 0, PSA 110.48, QED 0.44
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIKey: VDRPYFBBLBGDEM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 517.48, ALogP 4.55, HBA 7, HBD 0, PSA 110.48, QED 0.27
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)c1cnc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)s1
InChIKey: FQPVDBNCZQKCSP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Antagonist activity at human TRbeta assessed as inhibition of interaction with SRC2-2 after 3 hrs by fluorescence polarisation assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 449.49, ALogP 3.53, HBA 7, HBD 0, PSA 110.48, QED 0.42
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FFHBJDQSGDNCIV-MFVUMRCOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1025.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: LMTCYYTZYVZVDJ-WCHRTOSNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1510.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: XTFWFFODDNNYFQ-OCUCUBOXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1707.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: IVRFZQRHPFZUMZ-WGEDKLGZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1543.75
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: UBKGFMZTCLCOLM-AVUNRILVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1740.13
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: SNEMRJZDOOLWPZ-LNIOHWKMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1856.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: QBPUPEUBMHTUDK-QGCUPYRHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1920.26
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: BINHUIMAVHQSOM-QPGYUNECSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1495.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: JGBGNKDRAKSUHZ-QGCUPYRHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1919.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: LKIXKBAXFLOUEW-NVTOBUBFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1919.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: XPWIQGFRIVVHRC-PRBNVRAZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1989.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CNC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: BEGFBZSFSWOZDK-UVBMYVOISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1961.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: JMNUTDPHHUFMOG-YCWAFEIYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1947.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: ZZWLTZIHMIAAFS-JLBOBACQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1997.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: QSMNQYOEIKDHHC-OEJFCFSPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 2024.36
Compound (SMILES): CSCC(CO)NCc1c[nH]c2c(N)ncnc12
InChIKey: HRAYHKFOFQZQBS-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 267.36, ALogP 0.35, HBA 6, HBD 4, PSA 99.85, QED 0.6
Compound (SMILES): CSC[C@@H](CO)NCc1c[nH]c2c(N)ncnc12
InChIKey: HRAYHKFOFQZQBS-MRVPVSSYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 267.36, ALogP 0.35, HBA 6, HBD 4, PSA 99.85, QED 0.6
Compound (SMILES): CSC[C@H](CO)NCc1c[nH]c2c(N)ncnc12
InChIKey: HRAYHKFOFQZQBS-QMMMGPOBSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 267.36, ALogP 0.35, HBA 6, HBD 4, PSA 99.85, QED 0.6
Compound (SMILES): CSCC(CO)CNCc1c[nH]c2c(N)ncnc12
InChIKey: NYXKMBKLUHCNNO-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 281.38, ALogP 0.6, HBA 6, HBD 4, PSA 99.85, QED 0.59
Compound (SMILES): CSC[C@@H](O)[C@@H](CO)NCc1c[nH]c2c(N)ncnc12
InChIKey: OKVIIVFJQDIYAO-RKDXNWHRSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 297.38, ALogP -0.29, HBA 7, HBD 5, PSA 120.08, QED 0.48
Compound (SMILES): CSC[C@H](O)[C@H](CO)NCc1c[nH]c2c(N)ncnc12
InChIKey: OKVIIVFJQDIYAO-IUCAKERBSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 297.38, ALogP -0.29, HBA 7, HBD 5, PSA 120.08, QED 0.48
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N1CCC(c2c[nH]c3ncccc23)C1
InChIKey: MKRAFJXFJNUBGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.43, ALogP 3.74, HBA 3, HBD 1, PSA 58.22, QED 0.78
Compound (SMILES): O=C(N1CCC(c2c[nH]c3ncccc23)C1)C1(Oc2ccc(F)cc2)CC1
InChIKey: KCBVNBGEYCNXOY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 365.41, ALogP 3.63, HBA 3, HBD 1, PSA 58.22, QED 0.77
Compound (SMILES): O=C(N1CCC2(c3c[nH]c4ncccc34)CC12)C1(c2ccc(F)cc2)CC1
InChIKey: VVJOKHURAIJLBE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 361.42, ALogP 3.68, HBA 2, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): O=C(N1CC2CC2(c2c[nH]c3ncccc23)C1)C1(c2ccc(F)cc2)CC1
InChIKey: NVEWYSISVYQERO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Enzyme Assay: The 11-β-HSD-1 enzyme assay was carried out in 96 well microtiter plates in a total volume of 100 μl containing 30 mM Hepes buffer, pH 7.4 with 1 mM EDTA, substrate mixture cortisone/NADPH (200 nM/200 μM), G-6-P (1 mM) and inhibitors in serial dilutions. Reactions were initiated by addition of 10 μl 11-β-HSD-1 (3 μg) from E. coli, either as microsome fractions from rat and mice liver (2.5 μg). Following mixing, the plates were shaken for 150 minutes at 37° C. The reactions were terminated with 10 μl Acid-18beta glycyrrhetinic stop solution. Determinations of cortisol levels in 11-β-HSD-1 preparations were monitored by HTRF (HTRF cortisol assay from Cis bio international).
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 361.42, ALogP 3.53, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): Cc1[nH]c2ncccc2c1C1CCN(C(=O)C2(c3ccccn3)CC2)C1
InChIKey: HUWRMRPEILCPLL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 346.43, ALogP 3.31, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): Cc1[nH]c2ncccc2c1C1CCN(C(=O)C(C)(C)c2ccc(Cl)cc2)C1
InChIKey: MVTLFHFSFGMNSR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.91, ALogP 4.82, HBA 2, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): Cc1[nH]c2ncccc2c1C1CCN(C(=O)C2(c3ccc(F)cc3)CC2)C1
InChIKey: RZSQUVRWRFCSHI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.44, ALogP 4.06, HBA 2, HBD 1, PSA 48.99, QED 0.76
Compound (SMILES): O=C(N1CCC(c2c[nH]c3ncc(F)cc23)C1)C1(c2ccc(F)cc2)CC1
InChIKey: LWGBWAUPNPMWJQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 367.4, ALogP 3.89, HBA 2, HBD 1, PSA 48.99, QED 0.76
Compound (SMILES): O=C(N1CCC(c2c[nH]c3cnccc23)C1)C1(c2ccc(F)cc2)CC1
InChIKey: YNEHVPJKYXKMTG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 349.41, ALogP 3.75, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(O)c1
InChIKey: YSZFCIOQLMLJEH-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.39, ALogP 2.75, HBA 6, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): CCCCC(C)OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: OCRQPJAUVMZLOM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase pre-incubated for 5 mins at 30 degC before CMNPC fluorescent substrate addition by fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.53, ALogP 4.16, HBA 3, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): CCCCC(CC)OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: AARCKJCHDVEVDV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase pre-incubated for 5 mins at 30 degC before CMNPC fluorescent substrate addition by fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.56, ALogP 4.55, HBA 3, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): CCCCC(C#N)OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: RQWJDYIKUFFDSH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase pre-incubated for 5 mins at 30 degC before CMNPC fluorescent substrate addition by fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.51, ALogP 3.66, HBA 4, HBD 2, PSA 91.22, QED 0.48
Compound (SMILES): CCOCCOCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: PXXARGWDDKZJOP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase pre-incubated for 5 mins at 30 degC before CMNPC fluorescent substrate addition by fluorimetric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 396.53, ALogP 2.63, HBA 5, HBD 2, PSA 85.89, QED 0.39
Compound (SMILES): O=C(NC1CCCC(C(=O)O)C1)NC12CC3CC(CC(C3)C1)C2
InChIKey: PIVDWDMPMOINEH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase pre-incubated for 5 mins at 30 degC before CMNPC fluorescent substrate addition by fluorimetric assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 320.43, ALogP 2.9, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CCCCCOC(=O)C1CCCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIKey: KLYWLMAPFXVQEZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase pre-incubated for 5 mins at 30 degC before CMNPC fluorescent substrate addition by fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.57, ALogP 4.55, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): CCCCC(CC)OC(=O)C1CCCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIKey: DHMWTPQCLPNDHA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase pre-incubated for 5 mins at 30 degC before CMNPC fluorescent substrate addition by fluorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.62, ALogP 5.33, HBA 3, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): CCOCCOCC(OC(=O)C1CCCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)C1)c1ccccc1
InChIKey: XZXDRKFTKGRSCE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase pre-incubated for 5 mins at 30 degC before CMNPC fluorescent substrate addition by fluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.69, ALogP 5.15, HBA 5, HBD 2, PSA 85.89, QED 0.32
Compound (SMILES): CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: YCIQIRLTSAQVSK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.35, ALogP 4.46, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CN(c1ccc(C(O)(Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: OVTATVLBBXTEKN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.47, ALogP 4.5, HBA 3, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CN(c1ccc(C(O)(c2cccs2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: MEDXAXAYXXHRHQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 427.47, ALogP 4.37, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CN(c1ccc(C(O)(c2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: JMAHWDNJLLYEPP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 421.44, ALogP 4.31, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CN(c1ccc(C(O)(c2nccs2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: UCZDQYJULUTAJR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.46, ALogP 3.77, HBA 5, HBD 1, PSA 70.5, QED 0.67
Compound (SMILES): CN(c1ccc(C(O)(c2ncc[nH]2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: MWXVHGFPIVOMOJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.4, ALogP 3.03, HBA 4, HBD 2, PSA 86.29, QED 0.68
Compound (SMILES): CN(c1ccc(C(O)(c2nnc[nH]2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: VNLUTNLAJAYTAE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.39, ALogP 2.43, HBA 5, HBD 2, PSA 99.18, QED 0.67
Compound (SMILES): CN(c1ccc(C(O)(c2nnn[nH]2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: PBNVATIVYNXFNX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.38, ALogP 1.82, HBA 6, HBD 2, PSA 112.07, QED 0.66
Compound (SMILES): CN(c1ccc(C(O)(C#CC(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: JVONGVKVZXBCEF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 437.36, ALogP 3.83, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CC(C)CC#CC(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: JTRCVYFIPTWBIX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.47, ALogP 4.31, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CN(c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: DHNCBPDODFIQEF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.46, ALogP 4.31, HBA 3, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C#Cc2ccc(F)cc2)C(F)(F)F)cc1
InChIKey: YLVSOZLTAZECTH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.45, ALogP 5.38, HBA 3, HBD 1, PSA 57.61, QED 0.36
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: AMTGRPHGLMMWGU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 487.54, ALogP 5.34, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#CC(C)(C)C)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: QZQJBNAIIAODJP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.55, ALogP 5.34, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#CCc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: JNRNFUXCVBFFDO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 501.57, ALogP 5.53, HBA 3, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#CC2=CCCCC2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: NNEYGSCCUBHPHI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 491.58, ALogP 5.79, HBA 3, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccccn2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: HMBODJGXCWBXQN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 488.53, ALogP 4.73, HBA 4, HBD 1, PSA 70.5, QED 0.51
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cccnc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: YMCZPIAWBPMWLT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 488.53, ALogP 4.73, HBA 4, HBD 1, PSA 70.5, QED 0.51
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cncn2C)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: WIPLZYJMGYWIBT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 491.54, ALogP 4.07, HBA 5, HBD 1, PSA 75.43, QED 0.53
Compound (SMILES): Cc1noc(C)c1C#CC(O)(c1ccc(N(CC(C)C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: GNIXZJMDDPSKAJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 506.55, ALogP 4.94, HBA 5, HBD 1, PSA 83.64, QED 0.48
Compound (SMILES): CCn1cc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cn1
InChIKey: PIRHVCWFGBWSLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 505.56, ALogP 4.56, HBA 5, HBD 1, PSA 75.43, QED 0.48
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: UPBQKZKPZNVPRI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.55, ALogP 5.21, HBA 4, HBD 1, PSA 81.4, QED 0.46
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: OPWASPRJSUBIAP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 556.43, ALogP 6.65, HBA 3, HBD 1, PSA 57.61, QED 0.35
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(Cl)cc2)C(F)(F)F)cc1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: DFDDEXIVIDCBJU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 547, ALogP 5.86, HBA 4, HBD 1, PSA 81.4, QED 0.39
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2cccc(C(F)(F)F)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: IPVOYRALYXDGRZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 555.54, ALogP 6.36, HBA 3, HBD 1, PSA 57.61, QED 0.28
Compound (SMILES): CC(C)CN(c1ccc(C(O)(C#Cc2ccc(C(F)(F)F)cc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: FAEPYFWSINNSSR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 555.54, ALogP 6.36, HBA 3, HBD 1, PSA 57.61, QED 0.28
Compound (SMILES): COc1cccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)c1
InChIKey: WGCDCIPOZNKVON-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 517.57, ALogP 5.35, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): COc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: SPBPFJHZPFDYNQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 517.57, ALogP 5.35, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): CCOc1ccc(C#CC(O)(c2ccc(N(CC(C)C)S(=O)(=O)c3ccccc3)cc2)C(F)(F)F)cc1
InChIKey: GUGYXTSGMDPJSE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from GST-tagged LXRbeta ligand binding domain after 1 hr by scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 531.6, ALogP 5.74, HBA 4, HBD 1, PSA 66.84, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: MCJFEKJJFCZAHM-ULZYBQICSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 2005.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: BGQGGVJRXUWNNU-UVBMYVOISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC1 receptor expressed in BHK570 cells after 90 mins in presence of ovalbumin
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 2092.4
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)cc1-c1ccccc1
InChIKey: MBQWFWCBPKCMTC-ATMROTIPSA-N
Target: N-acetyllactosaminide alpha-1,3-galactosyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P14769
Assay: Inhibition of alpha-1,3-GalT in bovine after 15 mins by Dixon plot analysis
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 642.4, ALogP -3.13, HBA 16, HBD 9, PSA 296.99, QED 0.12
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)cc1-c1ccco1
InChIKey: NYZDFCGXVFREHX-SCPZDFDFSA-N
Target: N-acetyllactosaminide alpha-1,3-galactosyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P14769
Assay: Inhibition of alpha-1,3-GalT in bovine after 15 mins by Dixon plot analysis
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 632.36, ALogP -3.53, HBA 17, HBD 9, PSA 310.13, QED 0.11
Compound (SMILES): O=Cc1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CC[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)s1
InChIKey: ZQWYKTYIVDEIFG-QTTXJACTSA-N
Target: N-acetyllactosaminide alpha-1,3-galactosyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P14769
Assay: Inhibition of alpha-1,3-GalT in bovine after 15 mins by Dixon plot analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 688.49, ALogP -2.75, HBA 17, HBD 9, PSA 304.83, QED 0.08
Compound (SMILES): Cl.Cn1nc2cc1CNCCNCCNCc1cc(n(C)n1)CNCCNCCNC2
InChIKey: KBJTZDLQPLAXLG-UHFFFAOYSA-N
Target: Extracellular superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P08294
Assay: Inhibition of human erythrocyte Cu-Zn SOD by NBT reduction assay
Measurement: IC50 = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 418.59, ALogP -1.59, HBA 10, HBD 6, PSA 107.82, QED 0.3
Compound (SMILES): CCCCCCCCN1CCNCc2cc([nH]n2)CNCCN(CCCCCCCC)CCNCc2cc(n[nH]2)CNCC1.Cl
InChIKey: CVMTVBQAKXQQPD-UHFFFAOYSA-N
Target: Extracellular superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P08294
Assay: Inhibition of human erythrocyte Cu-Zn SOD by NBT reduction assay
Measurement: IC50 = 89200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 614.97, ALogP 4.53, HBA 8, HBD 6, PSA 111.96, QED 0.17
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC(F)(F)F)[C@@H](O)[C@H]1O
InChIKey: YZDMWFGIVFREQG-QMWPFBOUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.27, ALogP -1.29, HBA 9, HBD 4, PSA 148.41, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCl)[C@@H](O)[C@H]1O
InChIKey: IYUQGUBOYOOQQC-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the absence of GTP
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 342.74, ALogP -1.62, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): CSC[C@H](O)[C@@H](CO)NCc1c[nH]c2c(N)ncnc12
InChIKey: OKVIIVFJQDIYAO-BDAKNGLRSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 297.38, ALogP -0.29, HBA 7, HBD 5, PSA 120.08, QED 0.48
Compound (SMILES): CSC[C@@H](O)[C@H](CO)NCc1c[nH]c2c(N)ncnc12
InChIKey: OKVIIVFJQDIYAO-DTWKUNHWSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 297.38, ALogP -0.29, HBA 7, HBD 5, PSA 120.08, QED 0.48
Compound (SMILES): CSCC(CO)(CO)NCc1c[nH]c2c(N)ncnc12
InChIKey: GHBSKAVAFUPYHK-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 297.38, ALogP -0.28, HBA 7, HBD 5, PSA 120.08, QED 0.48
Compound (SMILES): CSC[C@@H](O)CNCc1c[nH]c2c(N)ncnc12
InChIKey: BZVYSDCLFXHOIY-QMMMGPOBSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 267.36, ALogP 0.35, HBA 6, HBD 4, PSA 99.85, QED 0.6
Compound (SMILES): CSC[C@@H](CNCc1c[nH]c2c(N)ncnc12)[C@@H](O)CO.O=C(O)C(F)(F)F
InChIKey: ZWCNRCGJCKEIQJ-UXQCFNEQSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 311.41, ALogP -0.04, HBA 7, HBD 5, PSA 120.08, QED 0.46