lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(=O)O
InChIKey: SXEOXNLKZTXLMZ-IMTNQCTCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 21.23 nM (pChEMBL 7.670000076293945)
Descriptors: MW 3026.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C1)C(=O)O
InChIKey: UFDVVKVZOUPVPF-XOXOHXBYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 28.33 nM (pChEMBL 7.550000190734863)
Descriptors: MW 2619.22
Compound (SMILES): Cc1c(O)c(O)c(O)c2c1CO[C@H]2[C@H]1OC(O)c2c(C)c(O)c(O)c(O)c21
InChIKey: VJXHTAZAWHMKML-DVKDBIPTSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus peptide deformylase using N-formylmethionine-alanine-serine as substrate by spectrophotometry
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.33, ALogP 1.87, HBA 9, HBD 7, PSA 160.07, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)OCc1cc(=O)c(O)co1
InChIKey: MQIRDWDCKACDRZ-DUXPYHPUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 316.27, ALogP 1.83, HBA 7, HBD 1, PSA 95.2, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)OC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: AWRHUYKAENPUJM-FCXRPNKRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.33, ALogP 2.94, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)OCc1cc(=O)c(OCc2cc(=O)c(O)co2)co1
InChIKey: UDLQUHOKRZPYAU-DUXPYHPUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.36, ALogP 2.36, HBA 10, HBD 1, PSA 134.64, QED 0.43
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCN)c2c1
InChIKey: AWPWSWALRFFFFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 269.35, ALogP 2.86, HBA 4, HBD 1, PSA 53.07, QED 0.79
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCCN)c2c1
InChIKey: MDOYARWQQSWQJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 283.38, ALogP 3.25, HBA 4, HBD 1, PSA 53.07, QED 0.73
Compound (SMILES): COc1ccc2c3ccncc3n(CCCCN)c2c1
InChIKey: HVQPRPBQJAJWRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 269.35, ALogP 2.94, HBA 4, HBD 1, PSA 53.07, QED 0.72
Compound (SMILES): COc1ccc2c3ccnc(C(C)C)c3n(CCCCN)c2c1
InChIKey: JEMRYYAGGKBXIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 311.43, ALogP 4.06, HBA 4, HBD 1, PSA 53.07, QED 0.7
Compound (SMILES): CCc1nccc2c3ccc(OC)cc3n(CCCCN)c12
InChIKey: OGCIUTNZBNCBON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 297.4, ALogP 3.5, HBA 4, HBD 1, PSA 53.07, QED 0.71
Compound (SMILES): Cc1nccc2c3ccc(O)cc3n(CCCCN)c12
InChIKey: XFJGBZMERWQDBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 269.35, ALogP 2.94, HBA 4, HBD 2, PSA 64.07, QED 0.72
Compound (SMILES): Cc1nccc2c3ccc(F)cc3n(CCCCN)c12
InChIKey: NPWLNSLBUISHMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 271.34, ALogP 3.38, HBA 3, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): Cc1nccc2c3ccc(NS(C)(=O)=O)cc3n(CCCCN)c12
InChIKey: RIYODNJHOSJJLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.46, ALogP 2.61, HBA 5, HBD 2, PSA 90.01, QED 0.67
Compound (SMILES): Cc1nccc2c3ccc(OC(C)(C)C)cc3n(CCCCN)c12
InChIKey: IPTQACFMCXUXER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.46, ALogP 4.41, HBA 4, HBD 1, PSA 53.07, QED 0.71
Compound (SMILES): COc1cccc2c1c1ccnc(C)c1n2CCCCN
InChIKey: FEWMHJQJZPACNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 283.37, ALogP 3.25, HBA 4, HBD 1, PSA 53.07, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c1ccnc(C)c1n2CCCCN
InChIKey: FKANGTJBYLHVMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 283.38, ALogP 3.25, HBA 4, HBD 1, PSA 53.07, QED 0.73
Compound (SMILES): COc1cccc2c3ccnc(C)c3n(CCCCN)c12
InChIKey: VXDUTCPSYSDXLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 283.37, ALogP 3.25, HBA 4, HBD 1, PSA 53.07, QED 0.73
Compound (SMILES): Cc1nccc2c3cc4c(cc3n(CCCCN)c12)OCO4
InChIKey: LGWCTYRTABVWOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.36, ALogP 2.97, HBA 5, HBD 1, PSA 62.3, QED 0.75
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCCN)c2c1Cl
InChIKey: LORKEEHZMNRSDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 317.82, ALogP 3.9, HBA 4, HBD 1, PSA 53.07, QED 0.73
Compound (SMILES): CNCCCCn1c2cc(OC)ccc2c2ccnc(C)c21
InChIKey: XPFNENBYZKVRBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 297.4, ALogP 3.51, HBA 4, HBD 1, PSA 39.08, QED 0.71
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCCCN(C)C)c2c1
InChIKey: VHNUNRTXGXLCOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 311.43, ALogP 3.85, HBA 4, HBD 0, PSA 30.29, QED 0.65
Compound (SMILES): COc1ccc2c3ccnc(C(F)(F)F)c3n(CCCCN)c2c1
InChIKey: JVBWXORXTBDUMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 337.35, ALogP 3.96, HBA 4, HBD 1, PSA 53.07, QED 0.72
Compound (SMILES): NCCCCn1c2cc(O)ccc2c2ccnc(C(F)(F)F)c21
InChIKey: ZJHOWXOGPROKKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant N-terminal MBP-tagged haspin kinase expressed in Escherichia coli DE3 after 10 mins by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 323.32, ALogP 3.65, HBA 4, HBD 2, PSA 64.07, QED 0.72
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: IWMCPJZTADUIFX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild-type LRRK2 expressed in HEK293 cells using nictide and [gamma32]ATP as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 570.7, ALogP 3.44, HBA 9, HBD 1, PSA 97.38, QED 0.49
Compound (SMILES): Nc1ncnc(N2CCN(c3cccc(Cl)c3)CC2)c1[N+](=O)[O-]
InChIKey: RRIDHNKFACQPKW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 334.77, ALogP 1.95, HBA 7, HBD 1, PSA 101.42, QED 0.68
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1
InChIKey: XIORQIJOQGAMAR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.79, ALogP 2.26, HBA 7, HBD 1, PSA 101.42, QED 0.67
Compound (SMILES): Nc1cc(N2CCN(c3cccc(Cl)c3)CC2)ncn1
InChIKey: DIPRYNRYHUSMJU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 289.77, ALogP 2.04, HBA 5, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): Cc1c(N)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIKey: MZWZACGAPXGJGH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 303.8, ALogP 2.35, HBA 5, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): Clc1cccc(N2CCN(c3ncnc4[nH]ccc34)CC2)c1
InChIKey: WUWSJZJZLJLZJJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 313.79, ALogP 2.94, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): Clc1cccc(N2CCN(c3ncnc4[nH]ncc34)CC2)c1
InChIKey: LCGMENDABLGZBC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 314.78, ALogP 2.33, HBA 5, HBD 1, PSA 60.94, QED 0.79
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: OJSJVZOGAFBPJE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 328.81, ALogP 2.64, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(c3cc(Cl)ccc3C)CC2)c2cn[nH]c2n1
InChIKey: PRVDHIXOOBBJFD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 342.83, ALogP 2.95, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(c2ncnc3[nH]nc(C)c23)CC1
InChIKey: HGNLAXAYDKLPAN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 342.83, ALogP 2.95, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12
InChIKey: IYFFGVGWWQJVFY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 356.86, ALogP 3.2, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(c2ncnc3[nH]nc(C(C)C)c23)CC1
InChIKey: GVPKPIYHQSAUFM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.89, ALogP 3.76, HBA 5, HBD 1, PSA 60.94, QED 0.76
Compound (SMILES): CCCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12
InChIKey: KFJYAVVIRNQQKI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 370.89, ALogP 3.59, HBA 5, HBD 1, PSA 60.94, QED 0.76
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: VXOGMIMOLDTFBZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.7, ALogP 3.4, HBA 5, HBD 1, PSA 60.94, QED 0.71
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(c2ncnc3[nH]nc(C(F)(F)F)c23)CC1
InChIKey: BXXGWPDHOXTRRE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 396.8, ALogP 3.66, HBA 5, HBD 1, PSA 60.94, QED 0.72
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(OCCN(CC)CC)c4C)CC3)c12
InChIKey: ZQWOIHWHSIPTIE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human p70S6K D18H and T412E mutant using RRRLSSLRA as substrate after 3 hrs by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.04, ALogP 3.92, HBA 7, HBD 1, PSA 73.41, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(C4(c5ccccc5)CC4)s3)cc2)CC1
InChIKey: YTXFRCGMTBJKIS-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 461.59, ALogP 5.62, HBA 5, HBD 2, PSA 92.18, QED 0.48
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)CC1
InChIKey: HYKWTHIUHHHQTM-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.52, ALogP 5.21, HBA 5, HBD 2, PSA 92.18, QED 0.57
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(-c4ccncc4)s3)cc2)CC1
InChIKey: AOAIAIINPUUPKW-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 422.51, ALogP 4.6, HBA 6, HBD 2, PSA 105.07, QED 0.6
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(C45CC6CC(CC(C6)C4)C5)s3)cc2)CC1
InChIKey: BRIFCJXLIPGMRE-REPSVIGRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 479.65, ALogP 6.01, HBA 5, HBD 2, PSA 92.18, QED 0.53
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(N4CCOCC4)s3)cc2)CC1
InChIKey: ZNZAQUFTDGTURA-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 430.53, ALogP 3.38, HBA 7, HBD 2, PSA 104.65, QED 0.72
Compound (SMILES): CS(=O)(=O)c1nnc(NC(=O)c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)s1
InChIKey: SGXGEMJRMFPPAU-HAQNSBGRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 2.94, HBA 7, HBD 2, PSA 126.32, QED 0.68
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Br)s3)cc2)CC1
InChIKey: NKPTYQMBWUYYNN-XYPYZODXSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.32, ALogP 4.3, HBA 5, HBD 2, PSA 92.18, QED 0.75
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)s1
InChIKey: CZEBNDIELFMIND-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.53, ALogP 4.84, HBA 5, HBD 2, PSA 92.18, QED 0.75
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCc4ccccc4)s3)cc2)CC1
InChIKey: PHAMXVFJWGFKSJ-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.58, ALogP 5.32, HBA 5, HBD 2, PSA 92.18, QED 0.49
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(SCc4ccccc4)s3)cc2)CC1
InChIKey: BNZJEARTEGTNRV-SAABIXHNSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 467.62, ALogP 5.83, HBA 6, HBD 2, PSA 92.18, QED 0.32
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(COc4ccccc4)s3)cc2)CC1
InChIKey: YDJRWVRSKQGNRJ-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 451.55, ALogP 5.12, HBA 6, HBD 2, PSA 101.41, QED 0.49
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCC4CCCCC4)s3)cc2)CC1
InChIKey: QPHYYWSRSYALQR-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.62, ALogP 6.05, HBA 5, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCC4CCCC4)s3)cc2)CC1
InChIKey: SNSDPPUMYZIVMV-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.6, ALogP 5.66, HBA 5, HBD 2, PSA 92.18, QED 0.55
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCC4CCC4)s3)cc2)CC1
InChIKey: XCWQFYLXIHDCMO-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.57, ALogP 5.27, HBA 5, HBD 2, PSA 92.18, QED 0.6
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CC4CCCC4)s3)cc2)CC1
InChIKey: FIHMHFWDNOKGOO-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.57, ALogP 5.27, HBA 5, HBD 2, PSA 92.18, QED 0.63
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(C4CCCC4)s3)cc2)CC1
InChIKey: KCEASNAUKFPYSH-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 413.54, ALogP 5.2, HBA 5, HBD 2, PSA 92.18, QED 0.68
Compound (SMILES): CC(C)Cc1nnc(NC(=O)c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)s1
InChIKey: XMKGIRXDLXONLW-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.53, ALogP 4.74, HBA 5, HBD 2, PSA 92.18, QED 0.7
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(C4(c5ccc(F)cc5)CC4)s3)cc2)CC1
InChIKey: YMLCGCGYVYHWIP-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 479.58, ALogP 5.76, HBA 5, HBD 2, PSA 92.18, QED 0.45
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(C4(c5cccc(F)c5)CC4)s3)cc2)CC1
InChIKey: SMYBNXOIRKVTCA-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 479.58, ALogP 5.76, HBA 5, HBD 2, PSA 92.18, QED 0.45
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCc4ccc(F)cc4)s3)cc2)CC1
InChIKey: ARFRDGVIZYQWQH-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 467.57, ALogP 5.46, HBA 5, HBD 2, PSA 92.18, QED 0.46
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCCc4ccc(F)cc4)s3)cc2)CC1
InChIKey: RHDSRTWMNQPWDV-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 481.59, ALogP 5.85, HBA 5, HBD 2, PSA 92.18, QED 0.4
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)s2)cc1
InChIKey: RFJNUIUZNLCBHJ-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 451.55, ALogP 5.21, HBA 6, HBD 2, PSA 101.41, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(COc4ccc(F)cc4)s3)cc2)CC1
InChIKey: XXUMOZOILRWXFV-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 469.54, ALogP 5.26, HBA 6, HBD 2, PSA 101.41, QED 0.47
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIKey: FFAGIZKANBRXFO-HDICACEKSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.55, ALogP 5.13, HBA 5, HBD 2, PSA 92.18, QED 0.54
Compound (SMILES): O=C(O)CC[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIKey: RNYGFEGZBADINC-UAPYVXQJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 449.58, ALogP 5.52, HBA 5, HBD 2, PSA 92.18, QED 0.47
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIKey: FFAGIZKANBRXFO-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 435.55, ALogP 5.13, HBA 5, HBD 2, PSA 92.18, QED 0.54
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)s2)cc1
InChIKey: HJGQMWSRFIZTNM-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.58, ALogP 5.14, HBA 6, HBD 2, PSA 101.41, QED 0.48
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccc(F)cc4)s3)cc2)CC1
InChIKey: RYFDRGQHYHFAMS-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 453.54, ALogP 5.27, HBA 5, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4cccc(F)c4)s3)cc2)CC1
InChIKey: WKPHNUFDRYZCGX-JCNLHEQBSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.54, ALogP 5.27, HBA 5, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4F)s3)cc2)CC1
InChIKey: DBKHBTHNEDTXCA-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.54, ALogP 5.27, HBA 5, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)cc2)CC1
InChIKey: NFAWNMZAIKSWRP-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 469.99, ALogP 5.78, HBA 5, HBD 2, PSA 92.18, QED 0.46
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4cccc(Cl)c4)s3)cc2)CC1
InChIKey: KNWHYPLQTMAAAG-JCNLHEQBSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.99, ALogP 5.78, HBA 5, HBD 2, PSA 92.18, QED 0.46
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4Cl)s3)cc2)CC1
InChIKey: JIGIJRUOSYCXBY-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 469.99, ALogP 5.78, HBA 5, HBD 2, PSA 92.18, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nnc(Cc4ccccc4)s3)cc2)cc1)C(=O)O
InChIKey: OSXIQEPXWCPZJK-DEOSSOPVSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.6, ALogP 5.38, HBA 6, HBD 3, PSA 104.21, QED 0.29
Compound (SMILES): O=C(O)CC1CCC(c2ccc(Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIKey: ORHJJMMGHHLZEJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.54, ALogP 5.62, HBA 5, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): CN(C(=O)c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1)c1nnc(Cc2ccccc2)s1
InChIKey: NDZFXNAIULXKNW-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.58, ALogP 5.15, HBA 5, HBD 1, PSA 83.39, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3snc(/N=C/N(C)C)c3c2)cc1
InChIKey: VLWVTYHKCATYLC-WOJGMQOQSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HeLa cells assessed as inhibition of 5HT-induced intracellular calcium level incubated for 15 mins prior to 5HT-induction measured after 1 hr by fluo-4-AM-based fluorimetry
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 374.49, ALogP 3.63, HBA 5, HBD 1, PSA 74.66, QED 0.55
Compound (SMILES): CN(C)/C=N/c1nsc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12
InChIKey: HAWHXPHQIJDGEH-VCHYOVAHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HeLa cells assessed as inhibition of 5HT-induced intracellular calcium level incubated for 15 mins prior to 5HT-induction measured after 1 hr by fluo-4-AM-based fluorimetry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.91, ALogP 3.97, HBA 5, HBD 1, PSA 74.66, QED 0.52
Compound (SMILES): CN(C)/C=N/c1nsc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc12
InChIKey: TZMFFXKRTCDOCE-FYJGNVAPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HeLa cells assessed as inhibition of 5HT-induced intracellular calcium level incubated for 15 mins prior to 5HT-induction measured after 1 hr by fluo-4-AM-based fluorimetry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 410.52, ALogP 4.47, HBA 5, HBD 1, PSA 74.66, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C1)C(=O)O
InChIKey: SSNYRJQFQDHXEN-XZAMJADMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 38.61 nM (pChEMBL 7.409999847412109)
Descriptors: MW 2782.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C1)C(=O)O
InChIKey: WXBNDNZAZHZOIJ-IYNOOLQUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 16.51 nM (pChEMBL 7.78000020980835)
Descriptors: MW 2938.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C1)C(=O)O
InChIKey: FVOHIUUNGRHKCS-INEKUUKHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 24.92 nM (pChEMBL 7.599999904632568)
Descriptors: MW 3096.74
Compound (SMILES): CCCCCCCCCN1C(=O)N(CCCCCCCCC)[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]21
InChIKey: VMWMAUABGMKKID-JGQJCFNXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by Lineweaver-Burk plot analysis at pH 5.2
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.67, ALogP 3.42, HBA 5, HBD 4, PSA 104.47, QED 0.27
Compound (SMILES): CCCCCCCCCO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCC
InChIKey: FKYONDAKOXLCSE-WQRAYAPSSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by spectrophotometric analysis at pH 7
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 432.64, ALogP 3.72, HBA 6, HBD 4, PSA 99.38, QED 0.25
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
InChIKey: HMIGVKANVVLEOA-JOAULVNJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 275.27, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.6
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIKey: MPCMLKLBMSFTTJ-QRPMWFLTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 291.27, ALogP -1.65, HBA 8, HBD 4, PSA 139.28, QED 0.49
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: GHASPOAKLKEJJF-OCGPHCGFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 281.7, ALogP -0.03, HBA 7, HBD 3, PSA 110.08, QED 0.63
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CC3)nc(Cl)nc21
InChIKey: KEAYIRRJYLOFDN-MNGNJOOVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.77, ALogP 0.97, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCC3)nc(Cl)nc21
InChIKey: KPGIVUGNOFGZRD-FFVUVFKMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 335.8, ALogP 1.36, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCCCC3)nc(Cl)nc21
InChIKey: FWCAXXBWEDQGJG-HNTFPEDGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 363.85, ALogP 2.14, HBA 7, HBD 3, PSA 96.09, QED 0.72
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCCCCC3)nc(Cl)nc21
InChIKey: KYVGFSDVXJJOGC-JHOKLZQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 377.88, ALogP 2.53, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCCCCCC3)nc(Cl)nc21
InChIKey: UHQKOROBLQZIRL-USNPWTNRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.9, ALogP 2.92, HBA 7, HBD 3, PSA 96.09, QED 0.7
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc21
InChIKey: ZLLOSSUFUKWKEK-OZJSYBHDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from rat forebrain adenosine receptor-1
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 375.86, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc21
InChIKey: ZLLOSSUFUKWKEK-YQNZPUROSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 375.86, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.71
Compound (SMILES): CCNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: AQEVNHBIMHWEKH-LUTUWXHWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 309.76, ALogP 0.82, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCCF)nc(Cl)nc21
InChIKey: PHVVKJNVRSPGCB-MNGNJOOVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 341.77, ALogP 1.16, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): CC(C)Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: YONPJDMKUJXYMO-MNGNJOOVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.78, ALogP 1.21, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): CCC(CC)Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: SKWTZWKZAJNAQW-AMGFRPDHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 351.84, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC3CC3)nc(Cl)nc21
InChIKey: NFODXFUERKMFSF-FFVUVFKMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.8, ALogP 1.21, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): CC(Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
InChIKey: ZVLSVEHZDIMZJH-SVMMIBNUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.82, ALogP 1.6, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc21
InChIKey: XJBGUZYJXHUHPS-HLXQIYJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human recombinant adenosine receptor-1 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production preincubated for 45 mins prior forskolin-induction measured after 15 mins by immunoassay
Measurement: EC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.86, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.69