lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cnn(Cc2ccc([N+](=O)[O-])cc2)c1)NO
InChIKey: OXRFZTKVNBHUJF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Fluor de Lys as substrate
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.41, ALogP 2.62, HBA 7, HBD 3, PSA 139.39, QED 0.23
Compound (SMILES): [N-]=[N+]=Nc1ccc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc1
InChIKey: DBHSJTPWMOAAAA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Fluor de Lys as substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 385.43, ALogP 3.66, HBA 6, HBD 3, PSA 145.01, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc1
InChIKey: RNBIJFLCSVSISV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Fluor de Lys as substrate
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 459.55, ALogP 4.06, HBA 7, HBD 4, PSA 134.58, QED 0.23
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(Cn3cc(NC(=O)CCCCCCC(=O)NO)cn3)cc2)c1
InChIKey: PNUBCQKQJHDDEQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Fluor de Lys as substrate
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 559.59, ALogP 5.72, HBA 8, HBD 4, PSA 222.87, QED 0.05
Compound (SMILES): [N-]=[N+]=NCc1cc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc(N=[N+]=[N-])c1
InChIKey: IGNPXOQRVRXSKJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Fluor de Lys as substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncccc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: LBMKYGFVNPHLPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 413.86, ALogP 4.89, HBA 4, HBD 1, PSA 71.95, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3cnccc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: ATODTJKYNOOJGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.86, ALogP 4.89, HBA 4, HBD 1, PSA 71.95, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncccc3n2)cnc1Cl)c1ccc(F)cc1
InChIKey: WYYOJVMTMUWNGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 414.85, ALogP 4.29, HBA 5, HBD 1, PSA 84.84, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cc(-c2cc3cccnc3cn2)cnc1Cl)c1ccc(F)cc1
InChIKey: NMNZLBWDJYTREC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.85, ALogP 4.29, HBA 5, HBD 1, PSA 84.84, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccnc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: TZARJJVXWKVJIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 414.85, ALogP 4.29, HBA 5, HBD 1, PSA 84.84, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncncc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: FDCNRCBAXUDBRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.85, ALogP 4.29, HBA 5, HBD 1, PSA 84.84, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nnccc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: VCBPUBKXIUCCIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 414.85, ALogP 4.29, HBA 5, HBD 1, PSA 84.84, QED 0.5
Compound (SMILES): COCCNc1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIKey: FQTRTFZRCVMEKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 486.96, ALogP 4.95, HBA 6, HBD 2, PSA 93.21, QED 0.27
Compound (SMILES): CN(C)c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12
InChIKey: RTHFARGKBRIFCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 456.93, ALogP 4.96, HBA 5, HBD 1, PSA 75.19, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCCCC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: ZCCGGRQYWABCQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497, ALogP 5.88, HBA 5, HBD 1, PSA 75.19, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCC(O)CC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: LGDWBXISXWXDQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.99, ALogP 4.85, HBA 6, HBD 2, PSA 95.42, QED 0.37
Compound (SMILES): CC(C)N1CCN(c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc23)CC1
InChIKey: SHLRNAMEMGGTKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 540.06, ALogP 5.42, HBA 6, HBD 1, PSA 78.43, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCN(Cc5ccccc5)CC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: ANJMEARDENWYPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 588.11, ALogP 6.21, HBA 6, HBD 1, PSA 78.43, QED 0.23
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCN(Cc5ccncc5)CC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: GHYIOUMBYNIERQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 589.1, ALogP 5.61, HBA 7, HBD 1, PSA 91.32, QED 0.25
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccccc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DBCYFWOTALWDQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 489.96, ALogP 6.56, HBA 4, HBD 1, PSA 71.95, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(-c4cccnc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: RTXWPOABAGXULX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 490.95, ALogP 5.95, HBA 5, HBD 1, PSA 84.84, QED 0.31
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: LHLRTOZIMJUPET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 490.95, ALogP 5.95, HBA 5, HBD 1, PSA 84.84, QED 0.31
Compound (SMILES): CN(C)c1ccc(-c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc23)cc1
InChIKey: DCKNELOICLMUKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 533.03, ALogP 6.62, HBA 5, HBD 1, PSA 75.19, QED 0.25
Compound (SMILES): COCCNc1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1
InChIKey: CCTIPTYZBUJCCE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 487.94, ALogP 4.34, HBA 7, HBD 2, PSA 106.1, QED 0.28
Compound (SMILES): COCCN(C)c1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1
InChIKey: FUCFMCKCHUSEOG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 501.97, ALogP 4.37, HBA 7, HBD 1, PSA 97.31, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(NCC4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: CFKJAZFCOSGTBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 526.04, ALogP 6.28, HBA 6, HBD 2, PSA 96.87, QED 0.28
Compound (SMILES): CN(Cc1ccccc1)c1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1
InChIKey: BCKWCRGCXCOSGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 534.02, ALogP 5.92, HBA 6, HBD 1, PSA 88.08, QED 0.26
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(NCC4CCCNC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: NMRMRRLTZFLVMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 527.03, ALogP 4.7, HBA 7, HBD 3, PSA 108.9, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(NCCc4ccccc4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: NISINSDPCKGKBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 534.02, ALogP 5.94, HBA 6, HBD 2, PSA 96.87, QED 0.24
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(NCCN4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: GIFGUUZRMKEHAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.05, ALogP 5.18, HBA 7, HBD 2, PSA 100.11, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(NCCN4CCOCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DDYGLALBILACTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.02, ALogP 4.03, HBA 8, HBD 2, PSA 109.34, QED 0.32
Compound (SMILES): CN(C)c1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2n1
InChIKey: SFNZMGFKQRJYOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 457.92, ALogP 4.35, HBA 6, HBD 1, PSA 88.08, QED 0.45
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCCCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: CITYVTFEGMZZGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497.98, ALogP 5.28, HBA 6, HBD 1, PSA 88.08, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCC(F)(F)CC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: ZVLSVNCJSAVVGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 533.96, ALogP 5.52, HBA 6, HBD 1, PSA 88.08, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(N4C[C@H]5CC[C@H](CC5)C4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: YMALNMKYJXDZRH-HDICACEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 538.05, ALogP 5.91, HBA 6, HBD 1, PSA 88.08, QED 0.32
Compound (SMILES): COC1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIKey: AKUBJNKMQOIYPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 528.01, ALogP 4.9, HBA 7, HBD 1, PSA 97.31, QED 0.36
Compound (SMILES): CC(C)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIKey: MVPHPMFJESRQLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 541.05, ALogP 4.82, HBA 7, HBD 1, PSA 91.32, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCOCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: YKIWXNATSYCOKT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kalpha expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 499.96, ALogP 4.12, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CNC1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: POXFWGOYGQTRMD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at recombinant human histamine H4 receptor
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 317.78, ALogP 2.41, HBA 6, HBD 2, PSA 80.21, QED 0.76
Compound (SMILES): Cl.O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccccc2)CC1
InChIKey: IHJPRWYCRBWGGD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human cloned Nav1.5 channel expressed in chinese hamster CHO cells assessed as tonic inhibition after 5 mins by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.59, ALogP 5.12, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1.Cl
InChIKey: JVZSQIMZZQMQGM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human cloned Nav1.5 channel expressed in chinese hamster CHO cells assessed as tonic inhibition after 5 mins by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.6, ALogP 4.37, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): CC(=O)N1CCCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2C1
InChIKey: YTFZTIDQFURVGW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 453.03, ALogP 5.48, HBA 3, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2C1
InChIKey: UDQZYDOXQICQED-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439, ALogP 5.09, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): O=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCCC2
InChIKey: ODJZNQUAMUEYPG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410, ALogP 6.45, HBA 2, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(N)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIKey: ABKKNMCMHOEQAN-LULZRBEKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 555.8, ALogP 6.75, HBA 5, HBD 1, PSA 95.69, QED 0.31
Compound (SMILES): CC1(C)CC[C@]2(C(N)=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: SRGYXSUXXOCSCI-LLICELPBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki = 18110 nM (pChEMBL 4.739999771118164)
Descriptors: MW 471.73, ALogP 5.61, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(-c4ccncc4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: URZNQWWEAQTUIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 491.94, ALogP 5.35, HBA 6, HBD 1, PSA 97.73, QED 0.33
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(C(=O)O)cc2)nc2ccccn12
InChIKey: IUOQJYAQYVEYIT-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Competitive inhibition of human topoisomerase-2 alpha-ATPase activity by Lineweaver-Burk assay in presence of 200 to 520 uM ATP
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 309.37, ALogP 3.91, HBA 4, HBD 2, PSA 66.63, QED 0.77
Compound (SMILES): Clc1ccc(-c2nc3cnccn3c2NC2CCCCC2)cc1
InChIKey: NNLPOKKRSXCKLS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 326.83, ALogP 4.79, HBA 4, HBD 1, PSA 42.22, QED 0.75
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12
InChIKey: MJUSLUQFEHEIHA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-mediated intracellular calcium mobilization by FLIPR method
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 332.79, ALogP 4.46, HBA 4, HBD 1, PSA 68.26, QED 0.77
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)C1
InChIKey: QCLILBHBGZEDKK-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at recombinant human histamine H4 receptor
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.77, ALogP 1.8, HBA 7, HBD 2, PSA 93.1, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: AVOVERVPDMHXIG-IBGZPJMESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.46, ALogP 2.76, HBA 4, HBD 1, PSA 79.47, QED 0.7
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: KBMLCSZYTYWMKS-VNNAKPRGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HaCaT-ARE-luc cells after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 466.71, ALogP 7.31, HBA 3, HBD 0, PSA 43.37, QED 0.3
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: XSPUUEGJPAUOPO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 441.51, ALogP 4.58, HBA 5, HBD 1, PSA 52.83, QED 0.35
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: RWDXAHDNKXYILS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 455.53, ALogP 4.97, HBA 5, HBD 1, PSA 52.83, QED 0.32
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: CNDYDTPOQVWRGP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1201 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.56, ALogP 5.36, HBA 5, HBD 1, PSA 52.83, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: XOOBCVHUMANLSE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1556 nM (pChEMBL 5.809999942779541)
Descriptors: MW 483.59, ALogP 5.75, HBA 5, HBD 1, PSA 52.83, QED 0.24
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: KIUXXMVFLVNYBD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 497.62, ALogP 6.14, HBA 5, HBD 1, PSA 52.83, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: JOERVSRHXQUDKS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2282 nM (pChEMBL 5.639999866485596)
Descriptors: MW 411.48, ALogP 4.7, HBA 4, HBD 1, PSA 43.6, QED 0.49
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: ITYOHCZGPZNVPQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 439.54, ALogP 5.13, HBA 4, HBD 1, PSA 43.6, QED 0.33
Compound (SMILES): COc1ccc2[nH]cc(CCNc3c(OC)ccc4cc5[n+](cc34)CCc3cc4c(cc3-5)OCO4)c2c1.[Cl-]
InChIKey: RUPBKALOWKBBIC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 494.57, ALogP 5.23, HBA 5, HBD 2, PSA 68.62, QED 0.32
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1cccs1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: ZVAWYTQVCUIMJT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 431.54, ALogP 4.8, HBA 5, HBD 1, PSA 43.6, QED 0.46
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccccn1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: GJZKPLGNTXFEOU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2495 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.5, ALogP 4.14, HBA 5, HBD 1, PSA 56.49, QED 0.49
Compound (SMILES): COc1ccc(CCNc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Cl-]
InChIKey: FSDLGICTNPLPAG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2885 nM (pChEMBL 5.539999961853027)
Descriptors: MW 455.53, ALogP 4.75, HBA 5, HBD 1, PSA 52.83, QED 0.43
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccc(F)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: YFRVNKDRKUAFFN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 443.5, ALogP 4.88, HBA 4, HBD 1, PSA 43.6, QED 0.45
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: CSGUZSNVEAQEIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 470.51, ALogP 4.65, HBA 6, HBD 1, PSA 86.74, QED 0.25
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccccc1C)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: KEXFHALZKSZSKD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 439.54, ALogP 5.05, HBA 4, HBD 1, PSA 43.6, QED 0.44
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1cccc(C)c1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: UBZGTWGWEUMKGP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 439.54, ALogP 5.05, HBA 4, HBD 1, PSA 43.6, QED 0.44
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccc(C)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: YGNLBBDRLVEFBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 439.54, ALogP 5.05, HBA 4, HBD 1, PSA 43.6, QED 0.44
Compound (SMILES): COc1ccc(CCNc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1OC.[Cl-]
InChIKey: JJFXABWXESNYJU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 5818 nM (pChEMBL 5.239999771118164)
Descriptors: MW 485.56, ALogP 4.76, HBA 6, HBD 1, PSA 62.06, QED 0.38
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCc1ccc(Cl)cc1Cl)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: CNJLNBWTUYZMRL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 494.4, ALogP 6.05, HBA 4, HBD 1, PSA 43.6, QED 0.34
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCCOc1cccc2ccccc12)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: IJZYXGTVTXPDDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 519.62, ALogP 6.51, HBA 5, HBD 1, PSA 52.83, QED 0.19
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCCOc1cccnc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: XGSLGZONUIRCOJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2936 nM (pChEMBL 5.53000020980835)
Descriptors: MW 470.55, ALogP 4.75, HBA 6, HBD 1, PSA 65.72, QED 0.3
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NC(C)c1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: QETXRMYQZVXTEZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 425.51, ALogP 5.26, HBA 4, HBD 1, PSA 43.6, QED 0.45
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCC(C)C)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: DUCAJRKNQMFUNF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2016 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.46, ALogP 4.16, HBA 4, HBD 1, PSA 43.6, QED 0.69
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIKey: GKKBLQYJVQMYST-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.8, ALogP 5, HBA 4, HBD 1, PSA 68.26, QED 0.55
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@@H]2C1
InChIKey: AFYTUNVHZHRXLZ-TXEJJXNPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at full length human H4R expressed in HEK293 cells assessed as reversal of forskolin-induced cAMP production by CRE-beta-lactamase reporter gene assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 303.79, ALogP 2.45, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4cc(F)ccc4[nH]3)C[C@@H]2C1
InChIKey: IVGCLIOMMNYKHZ-AOOOYVTPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 288.33, ALogP 1.34, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4cc(F)c(F)cc4[nH]3)C[C@@H]2C1
InChIKey: KWTJQJSBJGKFFU-DTORHVGOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 306.32, ALogP 1.47, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4cc(F)c(F)cc4[nH]3)C[C@@H]2C1
InChIKey: KPNXFEQRRQVTRX-DTORHVGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK293 cells assessed as rev inhibition of forskolin-stimulated cAMP accumulation by CRE-betalactamase reporter gene assay
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 305.33, ALogP 1.66, HBA 3, HBD 2, PSA 59.01, QED 0.62
Compound (SMILES): Cl.O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IGVPKUYUKHLLJD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human cloned Nav1.5 channel expressed in chinese hamster CHO cells assessed as tonic inhibition after 5 mins by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 552.69, ALogP 5.79, HBA 5, HBD 1, PSA 53.01, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccc(O)cc1
InChIKey: UYILNYMOHIDLGB-IBGZPJMESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW 264.7 cells pretreated 15 mins before LPS challenge measured after 20 hrs relative to control
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 336.39, ALogP 2.97, HBA 4, HBD 2, PSA 65.56, QED 0.72
Compound (SMILES): NC(=O)c1ccc2nc(Nc3cccc(Cl)c3)c3ccncc3c2c1
InChIKey: CGKRFSJIEAWXSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 348.79, ALogP 4.28, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): COC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: HHCMPCGFJHHCBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.8, ALogP 4.97, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): NC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: FSCBAXKYVITFPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 348.79, ALogP 4.28, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: CQZYFTGZTQNFBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.82, ALogP 4.54, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: JKKJNVZWKOURFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 376.85, ALogP 4.88, HBA 4, HBD 1, PSA 58.12, QED 0.52
Compound (SMILES): O=C(NC1CC1)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: AKTIZWAVQKASGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 388.86, ALogP 5.07, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): COCCNC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: CPQINKSLOKLYSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.87, ALogP 4.56, HBA 5, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): Clc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c1
InChIKey: WYRRPQWTIXERBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 372.82, ALogP 4.97, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): Clc1cccc(Nc2nc3c(-c4nnco4)cccc3c3cnccc23)c1
InChIKey: RATNMNKEUJOIEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 373.8, ALogP 5.23, HBA 6, HBD 1, PSA 76.73, QED 0.44
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(NC3CC3)c3ccncc3c2c1
InChIKey: FCZYYBANBFQRMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 302.34, ALogP 3.14, HBA 5, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(NC3CCC3)c3ccncc3c2c1
InChIKey: PFFNHXNHPCGMCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.37, ALogP 3.53, HBA 5, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(NC3CCCC3)c3ccncc3c2c1
InChIKey: QLQXQPDNKGTPIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 330.4, ALogP 3.92, HBA 5, HBD 2, PSA 79.38, QED 0.56
Compound (SMILES): OCCNc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: PKEFFRGRYXIQIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 306.33, ALogP 1.97, HBA 6, HBD 3, PSA 99.61, QED 0.5
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(N3CCCC3)c3ccncc3c2c1
InChIKey: GZPFCSWSXRQYKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 316.37, ALogP 3.17, HBA 5, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)cc1
InChIKey: SUWUBTVCKQZMPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 338.37, ALogP 4.31, HBA 5, HBD 2, PSA 79.38, QED 0.48
Compound (SMILES): COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c1
InChIKey: GZUBPRPQRRXDTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 368.4, ALogP 4.32, HBA 6, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): COc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: OELDDGCIHZXELA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 368.4, ALogP 4.32, HBA 6, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): C#Cc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c1
InChIKey: VHAIPPXUMKWXIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.4, ALogP 4.29, HBA 5, HBD 2, PSA 79.38, QED 0.37
Compound (SMILES): Clc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)cc1
InChIKey: KWTSXUHMAHLNMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 372.82, ALogP 4.97, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WNOHFJIMKSDPHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.82, ALogP 4.97, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): CN(c1ccccc1Cl)c1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: LHJWKHNEQQVHNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.85, ALogP 4.99, HBA 5, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): Fc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c1
InChIKey: AZWJVNNXHBOAKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 356.36, ALogP 4.45, HBA 5, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)cc1
InChIKey: ZRPRPAYPNUQSQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.36, ALogP 4.45, HBA 5, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: IFKCLLHUGZYAPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 5 uM [ATP]
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.36, ALogP 4.45, HBA 5, HBD 2, PSA 79.38, QED 0.47