lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: POVAERGDDAQFQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 510.04, ALogP 4.59, HBA 8, HBD 3, PSA 94.65, QED 0.39
Compound (SMILES): C=C(C)C(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1
InChIKey: QPENWWRREXKJJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 441.92, ALogP 3.84, HBA 8, HBD 3, PSA 105.99, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)/C=C/CO)c2)n1
InChIKey: SJMXCTNGSDEJKA-QPJJXVBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 538.05, ALogP 3.73, HBA 9, HBD 4, PSA 114.88, QED 0.29
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)/C=C/CN)c2)n1
InChIKey: MKWLDXMSFKOHMH-QPJJXVBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 537.07, ALogP 3.7, HBA 9, HBD 4, PSA 120.67, QED 0.29
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)/C=C/CN(C)C)c2)n1
InChIKey: SRDPPOYUPKTOFB-RMKNXTFCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 565.12, ALogP 4.3, HBA 9, HBD 3, PSA 97.89, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)ccc1F
InChIKey: JQWOFXRFUGIYCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 401.83, ALogP 3.48, HBA 7, HBD 3, PSA 96.76, QED 0.52
Compound (SMILES): COc1cccc2c1CCN(C(=O)CNC[C@@H](C)O)C2C1CCCCC1
InChIKey: BOBVAQZASSMOOH-RBFZIWAESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 360.5, ALogP 2.67, HBA 4, HBD 2, PSA 61.8, QED 0.82
Compound (SMILES): C[C@@H](O)CNCC(=O)N1CCc2cc(F)ccc2C1C1CCCCC1
InChIKey: XKDPTWJREPDMHE-QMRFKDRMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.46, ALogP 2.8, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CNC[C@@H](C)O)C2C1CCCCC1
InChIKey: OEPVNHUUYBLDMV-RBFZIWAESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 360.5, ALogP 2.67, HBA 4, HBD 2, PSA 61.8, QED 0.82
Compound (SMILES): C[C@@H](O)CNCC(=O)N1CCc2ccc(F)cc2C1C1CCCCC1
InChIKey: DCUDBPNKYPTGEY-QMRFKDRMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.46, ALogP 2.8, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): CCc1ccc2c(c1)C(C1CCCCC1)N(C(=O)CNC[C@@H](C)O)CC2
InChIKey: QRYHDRUOOQPWFE-XESZBRCGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.53, ALogP 3.23, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): CC(C)c1ccc2c(c1)C(C1CCCCC1)N(C(=O)CNC[C@@H](C)O)CC2
InChIKey: BZBYXFYFSMCKBS-LIXIDFRTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 372.55, ALogP 3.79, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C(C1CCCCC1)N(C(=O)CNC[C@@H](C)O)CC2
InChIKey: GSCXQRVQPZFLRE-RBFZIWAESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 360.5, ALogP 2.67, HBA 4, HBD 2, PSA 61.8, QED 0.82
Compound (SMILES): COc1cccc2c1C(C1CCCCC1)N(C(=O)CNC[C@@H](C)O)CC2
InChIKey: WWJVUMDJLROGLA-RBFZIWAESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.5, ALogP 2.67, HBA 4, HBD 2, PSA 61.8, QED 0.82
Compound (SMILES): C[C@@H](O)CNCC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: IXUUMPVRBNLUMZ-QRWLVFNGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 324.42, ALogP 2.13, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): C[C@@H](O)CNCC(=O)N1CCc2cccc(F)c2C1c1ccccc1
InChIKey: YBOAGQRKOQWTBB-QMRFKDRMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.41, ALogP 2.27, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: ZZAHNCINSQBRFG-TYFWRSTJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-dependent TLR4 signaling in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of LPS-EK-induced TLR4 activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 504.62, ALogP 3.54, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: UTAVZGFTYULZRM-OJWCNPDFSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4-dependent TLR4 signaling in human THP1-XBlue cells containing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of LPS-EK-induced TLR4 activation incubated at 37 degC for 1 hr by spectrophotometry
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 490.59, ALogP 3.23, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): COc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: PDDZZYSIFXNXNB-SPRUFDBQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 506.59, ALogP 2.93, HBA 11, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3cncnc3)ncc2-c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O
InChIKey: AZXBABNXTNXWQA-JRJVTICQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 477.55, ALogP 2.32, HBA 11, HBD 5, PSA 149.2, QED 0.27
Compound (SMILES): COc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: YKDGQNXRKZSZOG-ICYYRSKXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.52, ALogP 2.35, HBA 10, HBD 5, PSA 145.54, QED 0.27
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3ccnc(OC4CC4)c3)ncc2-c2ccc3ccccc3n2)[C@H](O)[C@@H]1O
InChIKey: UIGJXMQBTZRJST-MJKPMQHNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 500.56, ALogP 2.89, HBA 10, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): CC(C)n1ccc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1=O
InChIKey: ROSHDGQKZKQFJO-XTUVKROYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 502.58, ALogP 2.69, HBA 10, HBD 5, PSA 145.42, QED 0.26
Compound (SMILES): Cc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: LKWUVRWXZPRGNM-BMZZKGLRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.55, ALogP 2.96, HBA 9, HBD 5, PSA 136.31, QED 0.29
Compound (SMILES): Nc1cc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)cn1
InChIKey: NEJFQNRBZYDRDU-RLUSAJFESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 372.45, ALogP 1.45, HBA 8, HBD 5, PSA 124.52, QED 0.47
Compound (SMILES): OC[C@H]1C[C@@H](Nc2cc(NC3CCC3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: WVHJUGBLGFSSNU-YXDZEJKTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 426.54, ALogP 2.84, HBA 8, HBD 5, PSA 110.53, QED 0.41
Compound (SMILES): OC[C@H]1C[C@@H](Nc2cc(Nc3ccc(F)cc3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: HULHAGOQUBGJIJ-OVEOUTTPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 466.54, ALogP 3.76, HBA 8, HBD 5, PSA 110.53, QED 0.29
Compound (SMILES): Cc1cc(Nc2cc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)cn2)cc(C)n1
InChIKey: KYGDXANIBQBNCG-BAOJUYLCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.59, ALogP 3.63, HBA 9, HBD 5, PSA 123.42, QED 0.29
Compound (SMILES): COc1cc(Nc2cc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)cn2)ccn1
InChIKey: KHBJHWCNMUVWBO-LMIJESTBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 479.56, ALogP 3.02, HBA 10, HBD 5, PSA 132.65, QED 0.27
Compound (SMILES): Nc1ccc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: ARCLJQUWCDSQKA-NRXFTUCASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 372.45, ALogP 1.45, HBA 8, HBD 5, PSA 124.52, QED 0.47
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(NC3CCC3)ccc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
InChIKey: WCGCTLDYJPQJBJ-KRVNLHHGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 (unknown origin)
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 426.54, ALogP 2.84, HBA 8, HBD 5, PSA 110.53, QED 0.41
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: ITIDAHAJICCYKL-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.49, ALogP 1.94, HBA 6, HBD 4, PSA 116.34, QED 0.41
Compound (SMILES): COc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: WTCHZYIFRBIPOB-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.49, ALogP 1.65, HBA 7, HBD 4, PSA 125.57, QED 0.37
Compound (SMILES): CCOc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: LRRFSTWOWOUELL-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 434.52, ALogP 2.04, HBA 7, HBD 4, PSA 125.57, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(Cl)n[nH]c3c2)c1
InChIKey: UIDQLNLIHBVJDW-KRWDZBQOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 424.91, ALogP 2.29, HBA 6, HBD 4, PSA 116.34, QED 0.39
Compound (SMILES): CCc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: MBJXNRMFNNYLBI-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.52, ALogP 2.2, HBA 6, HBD 4, PSA 116.34, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc23)cc1
InChIKey: JJOFXZVJJGEQCK-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 668.71, ALogP 3.32, HBA 8, HBD 4, PSA 207.56, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: UGXCBYVBIJACEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 508.03, ALogP 4.37, HBA 8, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: OZMMFWTZPJXEKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 526.02, ALogP 4.51, HBA 8, HBD 3, PSA 94.65, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(C)c(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: CCQGIKRMNZWJHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 522.05, ALogP 4.68, HBA 8, HBD 3, PSA 94.65, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1
InChIKey: RJFWYZAOOLPYRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 478, ALogP 4.36, HBA 7, HBD 3, PSA 85.42, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2Cl)c1
InChIKey: QCQKHAHVDYWUNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 495.99, ALogP 4.5, HBA 7, HBD 3, PSA 85.42, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)c(Cl)c3)ncc2Cl)c1
InChIKey: YFTFCIRIRKKHTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.45, ALogP 5.02, HBA 7, HBD 3, PSA 85.42, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(Cl)c(N4CCN(C)CC4)c(Cl)c3)ncc2Cl)c1
InChIKey: MOTCNOIFTFHPQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.89, ALogP 5.67, HBA 7, HBD 3, PSA 85.42, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3F)ncc2Cl)c1
InChIKey: REPXBTZAEANJJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 513.98, ALogP 4.64, HBA 7, HBD 3, PSA 85.42, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
InChIKey: ADSRAQFBQNFKGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.96, ALogP 4.45, HBA 7, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3F)ncc2Cl)c1
InChIKey: RSNCHJDVCROPTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 482.95, ALogP 4.59, HBA 7, HBD 3, PSA 91.41, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)c(F)c3)ncc2Cl)c1
InChIKey: LVOATOUHSGHDGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 482.95, ALogP 4.59, HBA 7, HBD 3, PSA 91.41, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCOCC4)cc3F)ncc2Cl)c1
InChIKey: PWFFZOZZKRXKPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 500.94, ALogP 4.73, HBA 7, HBD 3, PSA 91.41, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCOCC4)c(F)c3)ncc2Cl)c1
InChIKey: HJOAVUHTQSUCDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.94, ALogP 4.73, HBA 7, HBD 3, PSA 91.41, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCN(C(C)=O)CC4)c(F)c3)ncc2Cl)c1
InChIKey: VGJFZRRNSWPSFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 541.99, ALogP 4.56, HBA 7, HBD 3, PSA 102.49, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCC(O)CC4)c(F)c3)ncc2Cl)c1
InChIKey: LRSKAYPUPDZCHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 514.96, ALogP 4.85, HBA 7, HBD 4, PSA 102.41, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(OCCN4CCOCC4)c(F)c3)ncc2Cl)c1
InChIKey: XXJGTGDAYFIFNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 544.99, ALogP 4.6, HBA 8, HBD 3, PSA 100.64, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(NCCCCN(CC)CC)ncc2Cl)c1
InChIKey: NZGJREKJSINXBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.98, ALogP 4.4, HBA 6, HBD 3, PSA 82.18, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(N[C@@H]3CCN(C(C)=O)C3)ncc2Cl)c1
InChIKey: JMAULYQQXNBHEK-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 414.9, ALogP 2.9, HBA 6, HBD 3, PSA 99.25, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(N[C@H]3CCN(C(C)=O)C3)ncc2Cl)c1
InChIKey: JMAULYQQXNBHEK-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.9, ALogP 2.9, HBA 6, HBD 3, PSA 99.25, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIKey: UITZSWYAMHHKPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 383.84, ALogP 3.34, HBA 7, HBD 3, PSA 96.76, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cn(C)nc3C)ncc2Cl)c1
InChIKey: MZGGLOKHOLOXNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 397.87, ALogP 3.65, HBA 7, HBD 3, PSA 96.76, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnoc3)ncc2Cl)c1
InChIKey: KBAIVKXSSYAVIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 370.8, ALogP 3.6, HBA 7, HBD 3, PSA 104.97, QED 0.55
Compound (SMILES): Cc1cccc2c1C(c1ccccc1)N(C(=O)CNC[C@@H](C)O)CC2
InChIKey: GUNITUBDZFWCQM-UJONTBEJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 338.45, ALogP 2.44, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): COc1cccc2c1[C@H](c1ccccc1)N(C(=O)CNC[C@@H](C)O)CC2
InChIKey: VGGHHCZNCHDRRO-VFNWGFHPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.45, ALogP 2.14, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): COc1cccc2c1[C@@H](c1ccccc1)N(C(=O)CNC[C@@H](C)O)CC2
InChIKey: VGGHHCZNCHDRRO-QVKFZJNVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 354.45, ALogP 2.14, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(CO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VWJROAKOISAIRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.41, ALogP 2.2, HBA 7, HBD 1, PSA 130.35, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(Cl)c(CCl)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HGDANNJQRKVLNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 396.3, ALogP 3.89, HBA 4, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(CCl)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZMLUOAZYIYQODN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 361.85, ALogP 3.23, HBA 4, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(Cl)c(CO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FJVRXFGIYNHBIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.85, ALogP 2.86, HBA 7, HBD 1, PSA 130.35, QED 0.48
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)OCCCCO[N+](=O)[O-]
InChIKey: YIIBICVDALWFPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 and oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.26, ALogP 1.76, HBA 7, HBD 0, PSA 104.97, QED 0.24
Compound (SMILES): CN(C)Cc1ccc(CCn2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: LSYFVJFHTOYNRT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 362.47, ALogP 3.73, HBA 4, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): CN(C)Cc1ccc(C(=O)Cn2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: XJKFTWWAHYXJDH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.46, ALogP 3.37, HBA 5, HBD 0, PSA 51.54, QED 0.57
Compound (SMILES): Cc1cc(CN(C)C)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O
InChIKey: QONJYPHKWHUJOW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.48, ALogP 3.68, HBA 5, HBD 0, PSA 51.54, QED 0.55
Compound (SMILES): CN(C)Cc1ccc(C(=O)Cn2ccc(OCc3ccc(Cl)cn3)cc2=O)cc1
InChIKey: SWFMGBWQYRQNOI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 411.89, ALogP 3.42, HBA 6, HBD 0, PSA 64.43, QED 0.53
Compound (SMILES): Cc1cc(CN(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O
InChIKey: IRZQZKJZDLOKRW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 425.92, ALogP 3.73, HBA 6, HBD 0, PSA 64.43, QED 0.51
Compound (SMILES): CN(C)Cc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)cc2=O)cc1
InChIKey: GMZICIKUAMJCQY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 456.34, ALogP 3.53, HBA 6, HBD 0, PSA 64.43, QED 0.49
Compound (SMILES): Cc1cc(CN(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIKey: GGDSBPMYJDVKAK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.37, ALogP 3.84, HBA 6, HBD 0, PSA 64.43, QED 0.47
Compound (SMILES): Cc1cc(CN(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(F)cn2)cc1=O
InChIKey: QKLFVKUALMUOSG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.46, ALogP 3.21, HBA 6, HBD 0, PSA 64.43, QED 0.53
Compound (SMILES): COc1ccc(COc2ccn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1
InChIKey: RCGWWFBTKWIBAQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 421.5, ALogP 3.08, HBA 7, HBD 0, PSA 73.66, QED 0.49
Compound (SMILES): CN(C)Cc1ccc(C(=O)Cn2ncc(OCc3ccccc3)cc2=O)cc1
InChIKey: KEOJYJBBADDXCT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.44, ALogP 2.77, HBA 6, HBD 0, PSA 64.43, QED 0.57
Compound (SMILES): Cc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O
InChIKey: DHFJGWKDFMSSAN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCH-R1 expressed in CHO/Galpha16 cells after 60 mins by scintillation counting
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 391.47, ALogP 3.08, HBA 6, HBD 0, PSA 64.43, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: RBSXDYUYROTACT-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 432.55, ALogP 2.76, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): CC(C)(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: UXUBZHCLIWMLLZ-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 446.57, ALogP 2.93, HBA 6, HBD 4, PSA 116.34, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CC4)n[nH]c3c2)c1
InChIKey: OXWUJGZFQZCUPU-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.53, ALogP 2.51, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CCC4)n[nH]c3c2)c1
InChIKey: VTBFNPMSMPHALX-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 444.56, ALogP 2.9, HBA 6, HBD 4, PSA 116.34, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C(F)(F)F)n[nH]c3c2)c1
InChIKey: YVTXEXNEHZPROY-KRWDZBQOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.46, ALogP 2.66, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(-c4ccccc4)n[nH]c3c2)c1
InChIKey: MTIGDZMXGQUPQH-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.56, ALogP 3.3, HBA 6, HBD 4, PSA 116.34, QED 0.27
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(CO)n[nH]c3c2)c1
InChIKey: GORSCQUEQDKPEB-IBGZPJMESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells assessed as calcium flux by fluorescence assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.49, ALogP 1.13, HBA 7, HBD 5, PSA 136.57, QED 0.31
Compound (SMILES): CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIKey: RNOXGLRIZIHGIA-LWMFVPLKSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 556.11, ALogP 7.24, HBA 5, HBD 0, PSA 54.9, QED 0.22
Compound (SMILES): CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCNCC3)cc1)C2c1ccc(Cl)cc1
InChIKey: NCDHHXTYFKEITD-LWMFVPLKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 562.15, ALogP 6.64, HBA 5, HBD 1, PSA 54.04, QED 0.32
Compound (SMILES): CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C[C@H]3CC[C@H](N)CC3)cc1)C2c1ccc(Cl)cc1
InChIKey: NKIPMVCPPOTZLF-TWZRQJNISA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 576.18, ALogP 7.16, HBA 5, HBD 1, PSA 68.03, QED 0.29
Compound (SMILES): CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C[C@H]3CC[C@H](N(C)C)CC3)cc1)[C@H]2c1ccc(Cl)cc1
InChIKey: IXFIHZIZFSCBSU-UVAXCULCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 604.24, ALogP 7.76, HBA 5, HBD 0, PSA 45.25, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N(C)C)CC3)cc1)C(=O)C2
InChIKey: USOMPACWXVKBTM-NYRHXDHDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 590.21, ALogP 7.37, HBA 5, HBD 0, PSA 45.25, QED 0.26
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1
InChIKey: CKRMTHWXSWZXBS-NEBSNYDKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 632.25, ALogP 7.73, HBA 5, HBD 1, PSA 71.11, QED 0.23
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccc(Br)cc3F)c2c1)NO
InChIKey: DFKQAHYOXDWTAQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 16.65 nM (pChEMBL 7.78000020980835)
Descriptors: MW 503.37, ALogP 5.66, HBA 5, HBD 4, PSA 103.35, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3cccc(Cl)c3F)c2c1)NO
InChIKey: LYWPEQFLYUJPIU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 21.62 nM (pChEMBL 7.670000076293945)
Descriptors: MW 458.92, ALogP 5.56, HBA 5, HBD 4, PSA 103.35, QED 0.18
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)cc1
InChIKey: DHMRFGYKNXQOFG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.51, ALogP 5.07, HBA 5, HBD 4, PSA 103.35, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccc4ccccc4c3)c2c1)NO
InChIKey: HUKJAHRJEYMMCE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 456.55, ALogP 5.92, HBA 5, HBD 4, PSA 103.35, QED 0.13
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)c(F)c1
InChIKey: QLJIGRZNVRDVNW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 39.67 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.5, ALogP 5.21, HBA 5, HBD 4, PSA 103.35, QED 0.2
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)c(Cl)c1
InChIKey: IJGUAWCQKOESOS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 454.96, ALogP 5.72, HBA 5, HBD 4, PSA 103.35, QED 0.18
Compound (SMILES): Cc1ccc(Nc2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)c(Br)c1
InChIKey: QNXRAIMDOJFMKD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 15.43 nM (pChEMBL 7.809999942779541)
Descriptors: MW 499.41, ALogP 5.83, HBA 5, HBD 4, PSA 103.35, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3ccccc3F)c2c1)NO
InChIKey: AGZGHJKLKCIIAU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 17.98 nM (pChEMBL 7.75)
Descriptors: MW 424.48, ALogP 4.9, HBA 5, HBD 4, PSA 103.35, QED 0.21
Compound (SMILES): COCCN(CCOC)c1nccc2ccc(NC(=O)CCCCCCC(=O)NO)cc12
InChIKey: DQDJACHWFFEAQM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.55, ALogP 3.12, HBA 7, HBD 3, PSA 113.02, QED 0.22
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2ccnc(N3CCOCC3)c2c1)NO
InChIKey: DTLWMGPSWXSCIY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 45.85 nM (pChEMBL 7.340000152587891)
Descriptors: MW 400.48, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): CC(C)N1CCN(c2nccc3ccc(NC(=O)CCCCCCC(=O)NO)cc23)CC1
InChIKey: KUEFYQRLDVPNAG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 41.63 nM (pChEMBL 7.380000114440918)
Descriptors: MW 441.58, ALogP 3.55, HBA 6, HBD 3, PSA 97.8, QED 0.3
Compound (SMILES): COCCCNc1nccc2ccc(NC(=O)CCCCCCC(=O)NO)cc12
InChIKey: MGLLPZGTTQFMEG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant His6-tagged GST-fused human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs
Measurement: IC50 = 27.91 nM (pChEMBL 7.550000190734863)
Descriptors: MW 402.5, ALogP 3.47, HBA 6, HBD 4, PSA 112.58, QED 0.23