lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C(c1cccc(-n2cccn2)c1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: TWIBJRRRYBAZFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 409.45, ALogP 3.96, HBA 6, HBD 1, PSA 83.61, QED 0.55
Compound (SMILES): O=C(c1ccc(Br)o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WNEROHGKDZHSKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.24, ALogP 4.13, HBA 5, HBD 1, PSA 78.93, QED 0.7
Compound (SMILES): CCOc1cccc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)oc12
InChIKey: RYVYKTUEZLLCFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 427.46, ALogP 4.92, HBA 6, HBD 1, PSA 88.16, QED 0.49
Compound (SMILES): O=C(c1ccc[nH]1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: HWIJNEYNLNZLHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 332.36, ALogP 3.11, HBA 4, HBD 2, PSA 81.58, QED 0.77
Compound (SMILES): O=C(c1cccs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: FZEFXBSMKLLKED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK phosphorylation in human A375 cells after 3 hrs by immunoblotting method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.42, ALogP 3.84, HBA 5, HBD 1, PSA 65.79, QED 0.78
Compound (SMILES): CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: FDVSPBLZPJMXFV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.89, ALogP 5.1, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SWTYTNNIWDGTHR-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor T877A mutant by competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.45, ALogP 3.89, HBA 5, HBD 2, PSA 107.26, QED 0.6
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1Cc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FSKOUVRHXVEHAY-DEOSSOPVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor T877A mutant by competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.51, ALogP 4.33, HBA 5, HBD 2, PSA 107.26, QED 0.5
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccccc1-c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JVWUCKAQMAORAG-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor T877A mutant by competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.49, ALogP 4.41, HBA 5, HBD 2, PSA 107.26, QED 0.53
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WIYFQNKIVFKELN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.37, HBA 5, HBD 1, PSA 78.93, QED 0.8
Compound (SMILES): O=C(NCc1ccc(-n2cccn2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: BXLWVAKSQMYQKF-HRUVVLKGSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.94, ALogP 2.23, HBA 6, HBD 3, PSA 107.69, QED 0.49
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C(c1cccs1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: FZEFXBSMKLLKED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant after 3 hrs
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 349.42, ALogP 3.84, HBA 5, HBD 1, PSA 65.79, QED 0.78
Compound (SMILES): CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: FDVSPBLZPJMXFV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 387.89, ALogP 5.1, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 assessed as biotin-HEQEDEPEGDYFEWLEPE peptide phosphorylation by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WIYFQNKIVFKELN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.37, HBA 5, HBD 1, PSA 78.93, QED 0.8
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: FDVSPBLZPJMXFV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human N-terminal His6-tagged PDE4B1 catalytic domain (324 to 691 residues) expressed in baculovirus infected sf9 cells using cAMP as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins in presence of NADH by fluorescence plate reader analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 387.89, ALogP 5.1, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit assessed as biotin-HEQEDEPEGDYFEWLEPE peptide phosphorylation by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WIYFQNKIVFKELN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.37, HBA 5, HBD 1, PSA 78.93, QED 0.8
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 assessed as FI-H1-peptide phosphorylation by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): O=C(c1ccco1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: WIYFQNKIVFKELN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ICK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPZ9
Assay: Inhibition of LCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.37, HBA 5, HBD 1, PSA 78.93, QED 0.8
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A assessed as FLC-LRRASLG peptide phosphorylation by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha assessed as FLC-SIYRRGSRRWRKL peptide phosphorylation by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 assessed as FLC-SIYRRGSRRWRKL peptide phosphorylation by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 assessed as FLC-SIYRRGSRRWRKL peptide phosphorylation by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 assessed as MEK1/2 phosphorylation by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1
InChIKey: WOUDPYBESPZALS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 249.27, ALogP 2.72, HBA 2, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1
InChIKey: WOUDPYBESPZALS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 249.27, ALogP 2.72, HBA 2, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1
InChIKey: WOUDPYBESPZALS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells assessed as incorporation of [gamma-33P]-ATP in to pRB fragment (773 to 928) substrate after 30 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 249.27, ALogP 2.72, HBA 2, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells assessed as incorporation of [gamma-33P]-ATP in to pRB fragment (773 to 928) substrate after 30 mins by scintillation counting
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells assessed as incorporation of [gamma-33P]-ATP in to pRB fragment (773 to 928) substrate after 30 mins by scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C1Cc2c([nH]c3ccncc23)-c2ccccc2N1
InChIKey: WOUDPYBESPZALS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 249.27, ALogP 2.72, HBA 2, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A assessed as incorporation of [gamma-33P]-ATP into histone H1 substrate after 30 mins by scintillation counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+](Cc4ccccc4)cc23)-c2ccccc2N1.[Br-]
InChIKey: NDYRLQTTYAQSBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 340.41, ALogP 3.67, HBA 1, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1
InChIKey: QSSHEITWSXIQFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 1.96, HBA 2, HBD 2, PSA 71.83, QED 0.48
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C)(C)C(=O)O
InChIKey: VBDRHIJGEFBGCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 528.45
Compound (SMILES): CCC(Oc1ccc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)O
InChIKey: YMULMPRRAPDSFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 528.45
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C)C(=O)O
InChIKey: XQPOUOKQVMUNPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.43
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIKey: DSEBHTXGMSLWQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 350.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 518.39
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OC(C)(C)C(=O)O
InChIKey: LXEMIQTUYWFWFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 546.44
Compound (SMILES): CCC(Oc1ccc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)cc1C)C(=O)O
InChIKey: KDAQMAUWPKYEQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.44
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OC(C)C(=O)O
InChIKey: VRWHMIWJRSAMDS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 532.42
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)N1
InChIKey: NXLGVAPJOQPSAC-MOSHPQCFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 400.43, ALogP 4.02, HBA 4, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): Oc1ccc(Nc2ncnc3[nH]cnc23)cc1CN(CCCl)CCCl
InChIKey: CMBHHCIYERSJRO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 381.27, ALogP 3.08, HBA 6, HBD 3, PSA 89.96, QED 0.41
Compound (SMILES): CSc1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c(=O)[nH]1
InChIKey: APLBJDOFALUWBA-AUXKDTDASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 353.78, ALogP -1.64, HBA 9, HBD 6, PSA 147.93, QED 0.28
Compound (SMILES): COc1ccc(-c2c3c(nc4nc(SCCc5ccccc5)nc(N)c24)CCCC3)cc1OC
InChIKey: VDIZMUOKRCBMDG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 472.61, ALogP 5.5, HBA 7, HBD 1, PSA 83.15, QED 0.28
Compound (SMILES): COc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OC
InChIKey: MIPHJRZSHMVBJB-XBXARRHUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 278.26, ALogP 0.89, HBA 5, HBD 2, PSA 85.89, QED 0.63
Compound (SMILES): O=C(O)CCN(CCC(=O)O)c1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: NABNHBIDWSHAER-XFXZXTDPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.45, ALogP 1.93, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): COc1cc(-c2cc(-c3cc(C)cc(Cl)c3O)nc3ncnc(N)c23)ccc1O
InChIKey: KNNRRBTYSWTQNH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 408.85, ALogP 4.32, HBA 7, HBD 3, PSA 114.38, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=O)cc1S(=O)(=O)O
InChIKey: NZYSOJUYYQUZMI-YWEYNIOJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 315.33, ALogP 1.27, HBA 6, HBD 2, PSA 109.77, QED 0.64
Compound (SMILES): COC(=O)C(=O)c1c(C(=O)OC)nc2n[nH]c(=N)n2c1-c1ccc(O)c(OC)c1
InChIKey: JTXAXSWABIDCHB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 2456 nM (pChEMBL 5.610000133514404)
Descriptors: MW 401.34, ALogP 0.06, HBA 11, HBD 3, PSA 168.96, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)[nH]c(=O)c2O)cc1
InChIKey: HOXWPBSKWPOBQZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 311.31, ALogP 3.56, HBA 3, HBD 2, PSA 62.32, QED 0.78
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1Cl
InChIKey: JYCNWQGNEJYDQS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 330.73, ALogP 4.35, HBA 6, HBD 1, PSA 94.09, QED 0.56
Compound (SMILES): COc1cc(/C=C2\NC(=O)NC2=O)ccc1OCC(=O)C1CCOCC1
InChIKey: WYKNWHXNQFXPLP-JYRVWZFOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 1975 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.37, ALogP 1.25, HBA 6, HBD 2, PSA 102.96, QED 0.58
Compound (SMILES): COc1ccc(CCN2COc3c([C@@H](C)CCC=C(C)C)ccc(C)c3C2)cc1OC
InChIKey: IJWLTRHXHCJOMS-FQEVSTJZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.6, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.45
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(/C=C3/NC(=O)NC3=O)cc2)N1
InChIKey: GZMJNPDFTRZZQJ-VTBWALSUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.26, ALogP 0.05, HBA 4, HBD 4, PSA 116.4, QED 0.46
Compound (SMILES): c1ccc(Nc2nnc(-c3ccccc3)o2)cc1
InChIKey: MMNOHGHVARTVLG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 237.26, ALogP 3.48, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): Clc1ccc(-c2nnc(Nc3ccccc3)o2)cc1
InChIKey: QJDIBFOEXQTPSN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.71, ALogP 4.13, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1
InChIKey: LNFDPRABZKXHEG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.26, ALogP 4.5, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): CSc1ccc(-c2nnc(Nc3ccccc3)o2)cc1
InChIKey: WVSZVOLENFGMEA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.36, ALogP 4.2, HBA 5, HBD 1, PSA 50.95, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1
InChIKey: XKZBFMKJNFOGOG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 315.35, ALogP 2.88, HBA 6, HBD 1, PSA 85.09, QED 0.8
Compound (SMILES): CN(C)c1ccc(-c2nnc(Nc3ccccc3)o2)cc1
InChIKey: IUSAQGJKXBRYKB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.33, ALogP 3.55, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2nnc(Nc3ccccc3)o2)cc1
InChIKey: YKLBCEKSPOVQNJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 262.27, ALogP 3.35, HBA 5, HBD 1, PSA 74.74, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(Nc3ccccc3)o2)cc1
InChIKey: SWHDDSPLSFGCPT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 282.26, ALogP 3.39, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccccc3)o2)cc1
InChIKey: TWSJIBKNSNSSOE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.29, ALogP 3.49, HBA 5, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): Oc1ccc(-c2nnc(Nc3ccccc3)o2)cc1
InChIKey: FDSFDFLAZCAWSS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 253.26, ALogP 3.19, HBA 5, HBD 2, PSA 71.18, QED 0.75
Compound (SMILES): Clc1ccc(Nc2nnc(-c3ccccc3)o2)cc1
InChIKey: DTWDPVINLCRRSX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.71, ALogP 4.13, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): Clc1ccc(Nc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: BTMJQBGORCGANK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.15, ALogP 4.79, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1
InChIKey: MEQMIUGXWBJVHN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.7, ALogP 5.15, HBA 4, HBD 1, PSA 50.95, QED 0.72
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1
InChIKey: VXBUNKDWGONZCB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.73, ALogP 4.44, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): CSc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1
InChIKey: PUKKVPIASROPEL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 317.8, ALogP 4.86, HBA 5, HBD 1, PSA 50.95, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1
InChIKey: NLGVUEZQLIHEEW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 349.8, ALogP 3.54, HBA 6, HBD 1, PSA 85.09, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1
InChIKey: OIHHYUNPCSAPSQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.78, ALogP 4.2, HBA 5, HBD 1, PSA 54.19, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1
InChIKey: WZKJVLYMGGPIEK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 296.72, ALogP 4.01, HBA 5, HBD 1, PSA 74.74, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1
InChIKey: LLQWNIPAIVPYSR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 316.7, ALogP 4.04, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1
InChIKey: CDEKUVIQRBCLCA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.73, ALogP 4.14, HBA 5, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): Oc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1
InChIKey: ZBDIGUWOGVIIGY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 287.71, ALogP 3.84, HBA 5, HBD 2, PSA 71.18, QED 0.77
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccccc3)o2)cc1
InChIKey: MUNKGLUZADQNBN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.29, ALogP 3.49, HBA 5, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: VWZJNUDLXONBEL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 301.73, ALogP 4.14, HBA 5, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1
InChIKey: UNZROOVCILNHKD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 335.29, ALogP 4.51, HBA 5, HBD 1, PSA 60.18, QED 0.76
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C)cc3)o2)cc1
InChIKey: NYOLVUJVQAIMLC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 281.32, ALogP 3.8, HBA 5, HBD 1, PSA 60.18, QED 0.79
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(SC)cc3)o2)cc1
InChIKey: MCNDDIFKOOEFJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.38, ALogP 4.21, HBA 6, HBD 1, PSA 60.18, QED 0.71
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc1
InChIKey: NLXIOMAECJKNSY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 345.38, ALogP 2.89, HBA 7, HBD 1, PSA 94.32, QED 0.76
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(N(C)C)cc3)o2)cc1
InChIKey: JXUAAMZOBXYIPJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.36, ALogP 3.55, HBA 6, HBD 1, PSA 63.42, QED 0.78
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C#N)cc3)o2)cc1
InChIKey: BKDJKLGTINZZJA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 292.3, ALogP 3.36, HBA 6, HBD 1, PSA 83.97, QED 0.79
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: UFGGHUIRJJQBNM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 312.29, ALogP 3.4, HBA 7, HBD 1, PSA 103.32, QED 0.57
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(OC)cc3)o2)cc1
InChIKey: YQTJWBWXVYCLRK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 297.31, ALogP 3.5, HBA 6, HBD 1, PSA 69.41, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: DUUJNTSBLUDFMZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.26, ALogP 3.3, HBA 8, HBD 1, PSA 137.23, QED 0.56
Compound (SMILES): CC(=O)NCCCC1OCC(Cc2cccc(OCCC3CCCC3)c2)CO1
InChIKey: PBMOZCAXRBUURK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.54, ALogP 4.09, HBA 4, HBD 1, PSA 56.79, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: GARZZFWBMOGTDT-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 3.6, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CC(=O)NCCCC1OCC(c2cccc3cc(OC4CCCC4)ccc23)CO1
InChIKey: MDYGHNYHSCHWJW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.52, ALogP 4.53, HBA 4, HBD 1, PSA 56.79, QED 0.7
Compound (SMILES): CC(=O)NCCCC1OCC(Cc2cccc(OCCC3CC3)c2)CO1
InChIKey: GHUVAPYJQXSCJI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.48, ALogP 3.31, HBA 4, HBD 1, PSA 56.79, QED 0.65
Compound (SMILES): CC(=O)NCCCC1OCC(Cc2cccc(OCCc3ccccc3)c2)CO1
InChIKey: YQCVKXUQYRRHRC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.52, ALogP 3.76, HBA 4, HBD 1, PSA 56.79, QED 0.62
Compound (SMILES): CC(=O)NCCCC1OCC(Cc2cccc(OCC3CCC3)c2)CO1
InChIKey: ZQHZAVSVXPWIFU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.48, ALogP 3.31, HBA 4, HBD 1, PSA 56.79, QED 0.69
Compound (SMILES): CC(=O)NCCC[C@H]1OC[C@@H](Oc2ccc(OCc3ccccc3)cc2)CO1
InChIKey: CJOWXYBQBCABKM-SZPZYZBQSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.46, ALogP 3.3, HBA 5, HBD 1, PSA 66.02, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Se]SC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FEWOPTXNHAORKB-PJCZHVSHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1026.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CS[Se]C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YOLJMGZEFMOMKZ-PJCZHVSHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1026.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Se][Se]C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RZNMTHZJQVTMGD-PJCZHVSHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1072.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Te][Te]C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OJPUAZARBIXZCC-PJCZHVSHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1170.26
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PTUVQJDFDXCKBW-VNMUPKKISA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 2795.41
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QYJSKTQZPURXPL-DOBKVFIGSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 2766.37
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PTUVQJDFDXCKBW-OQACZASKSA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 2795.41