lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2NC(=O)CC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AYUYKFLBPMUYIU-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 611.56, ALogP 6.34, HBA 4, HBD 2, PSA 82.53, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZDVCPNJSRCVCHL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 611.56, ALogP 6.14, HBA 4, HBD 2, PSA 82.53, QED 0.33
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2(CO)CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZXJRUKOAFOUFIR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 641.58, ALogP 5.5, HBA 5, HBD 3, PSA 102.76, QED 0.3
Compound (SMILES): Cc1c(C(=O)O)sc2c(Br)csc12
InChIKey: QQAXFGQFKBDJMX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation after 5 hrs by Tango assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 277.16, ALogP 3.73, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kgamma 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 589.1, ALogP 5.61, HBA 7, HBD 1, PSA 91.32, QED 0.25
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kgamma expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kgamma expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.95, ALogP 5.95, HBA 5, HBD 1, PSA 84.84, QED 0.31
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kgamma expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 543.02, ALogP 4.03, HBA 8, HBD 2, PSA 109.34, QED 0.32
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kgamma expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kgamma expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 499.96, ALogP 4.12, HBA 7, HBD 1, PSA 97.31, QED 0.41
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 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 = 10 nM (pChEMBL 8)
Descriptors: MW 305.33, ALogP 1.66, HBA 3, HBD 2, PSA 59.01, QED 0.62
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)cc1
InChIKey: SUWUBTVCKQZMPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 155 uM [ATP]
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 338.37, ALogP 4.31, HBA 5, HBD 2, PSA 79.38, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WNOHFJIMKSDPHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 155 uM [ATP]
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 372.82, ALogP 4.97, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: IFKCLLHUGZYAPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 155 uM [ATP]
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 356.36, ALogP 4.45, HBA 5, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: RRCCIDQPUXDUMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 155 uM [ATP]
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 388.82, ALogP 4.67, HBA 6, HBD 3, PSA 99.61, QED 0.31
Compound (SMILES): Clc1cc(OCCN2CCOCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: SHYCQJRIHDQKDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 155 uM [ATP]
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.98, ALogP 4.68, HBA 8, HBD 2, PSA 101.08, QED 0.31
Compound (SMILES): CC(C)(C)CCNc1cc(N[C@H]2CCNC2)ncn1
InChIKey: ZELKFGCESYLZNT-NSHDSACASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Antagonist activity at histamine H2 receptor
Measurement: Ki = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.39, ALogP 2.1, HBA 5, HBD 3, PSA 61.87, QED 0.76
Compound (SMILES): CN1CCN(c2cc(NCCC(C)(C)C)ncn2)CC1
InChIKey: DLKAQKCVCFAVIS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 277.42, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4R in human eosinophils assessed as inhibition of histamine-induced actin polymerisation
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: GESRYDOMZCMGNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 155 uM [ATP]
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 374.35, ALogP 4.59, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): Fc1ccc(Cl)cc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: GIHUWFBQWLLTIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 155 uM [ATP]
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.81, ALogP 5.1, HBA 5, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): COCCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: PNQLIJJPVOBSQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 155 uM [ATP]
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 430.44, ALogP 4.48, HBA 7, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): Fc1cc(OCCN2CCCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WFKZLRQOFSFNJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 155 uM [ATP]
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 469.52, ALogP 4.93, HBA 7, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: IXLHWDDKCRTAAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using RSRHSSYPAGT as substrate by radiometric assay in the presence of 155 uM [ATP]
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 362.82, ALogP 4.54, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: JVGJXXNUVVQEIG-MCKXIFHVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.7, ALogP 6.41, HBA 3, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1
InChIKey: MVPONTPZYKDJPY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 3.88, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: RMKFHXBPLKSLMZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.24, ALogP 4.88, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: FOCSRCJRUICCOO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.79, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.54
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1
InChIKey: LPLOWECFLAFSLK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sccc4C)n3c2n1
InChIKey: FNTGJJLOKISHIS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.41, ALogP 3.94, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1
InChIKey: OYQMVYLFCJQBFJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.92, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sc(C)nc4C)n3c2n1
InChIKey: FHILGPQALCJBPN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 339.42, ALogP 3.64, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2Cl)c2ccc(=O)[nH]c2c1=O
InChIKey: MSQQXQFZLXSONK-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.94, ALogP 3.62, HBA 6, HBD 2, PSA 96.43, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: WZRPREYJPXVHGG-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.95, ALogP 4.63, HBA 5, HBD 2, PSA 87.2, QED 0.39
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F
InChIKey: DORQSUNHACTGLQ-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human HeLa cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2cc(C#N)ccc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: PTSVXOMDYDMATJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2ccc(C#N)cc2[nH]1)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIKey: QTOKABCAHAKYAS-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 506.55, ALogP 4.58, HBA 5, HBD 2, PSA 103.18, QED 0.51
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2NC(=O)CC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AYUYKFLBPMUYIU-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 611.56, ALogP 6.34, HBA 4, HBD 2, PSA 82.53, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZDVCPNJSRCVCHL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 611.56, ALogP 6.14, HBA 4, HBD 2, PSA 82.53, QED 0.33
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2(CO)CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZXJRUKOAFOUFIR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 641.58, ALogP 5.5, HBA 5, HBD 3, PSA 102.76, QED 0.3
Compound (SMILES): Cc1c(C(=O)O)sc2c(Br)csc12
InChIKey: QQAXFGQFKBDJMX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 receptor in human U2OS cells coexpressing Gal4-VP16-TEV assessed as beta arrestin translocation after 5 hrs by beta lactamase reporter gene assay
Measurement: EC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 277.16, ALogP 3.73, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, 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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kdelta expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 589.1, ALogP 5.61, HBA 7, HBD 1, PSA 91.32, QED 0.25
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kdelta expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kdelta expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 490.95, ALogP 5.95, HBA 5, HBD 1, PSA 84.84, QED 0.31
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kdelta expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 543.02, ALogP 4.03, HBA 8, HBD 2, PSA 109.34, QED 0.32
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kdelta expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminus polyHis-tagged human recombinant PI3Kdelta expressed in baculovirus infected insect Sf9 cells using phosphoinositol-4,5-bisphosphate as substrate after 1.5 hrs by spectrophotometric analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 499.96, ALogP 4.12, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)cc1
InChIKey: SUWUBTVCKQZMPW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the presence of 200 uM [ATP]
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 338.37, ALogP 4.31, HBA 5, HBD 2, PSA 79.38, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WNOHFJIMKSDPHP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the presence of 200 uM [ATP]
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 372.82, ALogP 4.97, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: IFKCLLHUGZYAPV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the presence of 200 uM [ATP]
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.36, ALogP 4.45, HBA 5, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: RRCCIDQPUXDUMY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the presence of 200 uM [ATP]
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 388.82, ALogP 4.67, HBA 6, HBD 3, PSA 99.61, QED 0.31
Compound (SMILES): Clc1cc(OCCN2CCOCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: SHYCQJRIHDQKDV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the presence of 200 uM [ATP]
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.98, ALogP 4.68, HBA 8, HBD 2, PSA 101.08, QED 0.31
Compound (SMILES): CN1CCN(c2cc(NCCC(C)(C)C)ncn2)CC1
InChIKey: DLKAQKCVCFAVIS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Antagonist activity at histamine H2 receptor
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.42, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4R in human eosinophils assessed as inhibition of imetit-induced shape change by GAFS assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: GESRYDOMZCMGNO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the presence of 200 uM [ATP]
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 374.35, ALogP 4.59, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): Fc1ccc(Cl)cc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: GIHUWFBQWLLTIZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the presence of 200 uM [ATP]
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 390.81, ALogP 5.1, HBA 5, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): COCCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: PNQLIJJPVOBSQU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the presence of 200 uM [ATP]
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 430.44, ALogP 4.48, HBA 7, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): Fc1cc(OCCN2CCCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WFKZLRQOFSFNJO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the presence of 200 uM [ATP]
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 469.52, ALogP 4.93, HBA 7, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: IXLHWDDKCRTAAT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 using EAIYAAPFAKKK as substrate by radiometric assay in the presence of 200 uM [ATP]
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.82, ALogP 4.54, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1
InChIKey: MVPONTPZYKDJPY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 318.38, ALogP 3.88, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: RMKFHXBPLKSLMZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.24, ALogP 4.88, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: FOCSRCJRUICCOO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.79, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.54
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1
InChIKey: LPLOWECFLAFSLK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sccc4C)n3c2n1
InChIKey: FNTGJJLOKISHIS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 324.41, ALogP 3.94, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1
InChIKey: OYQMVYLFCJQBFJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.92, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sc(C)nc4C)n3c2n1
InChIKey: FHILGPQALCJBPN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.42, ALogP 3.64, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2Cl)c2ccc(=O)[nH]c2c1=O
InChIKey: MSQQXQFZLXSONK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.94, ALogP 3.62, HBA 6, HBD 2, PSA 96.43, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: WZRPREYJPXVHGG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.95, ALogP 4.63, HBA 5, HBD 2, PSA 87.2, QED 0.39
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2NC(=O)CC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AYUYKFLBPMUYIU-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 611.56, ALogP 6.34, HBA 4, HBD 2, PSA 82.53, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZDVCPNJSRCVCHL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 611.56, ALogP 6.14, HBA 4, HBD 2, PSA 82.53, QED 0.33
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, 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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCN(Cc5ccncc5)CC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: GHYIOUMBYNIERQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR using GFP-tagged 4E-BP1 after 1 hr by spectrophotometric analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 589.1, ALogP 5.61, HBA 7, HBD 1, PSA 91.32, QED 0.25
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(-c4cccnc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: RTXWPOABAGXULX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR using GFP-tagged 4E-BP1 after 1 hr by spectrophotometric analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR using GFP-tagged 4E-BP1 after 1 hr by spectrophotometric analysis
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 490.95, ALogP 5.95, HBA 5, HBD 1, PSA 84.84, QED 0.31
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(NCCN4CCOCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DDYGLALBILACTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR using GFP-tagged 4E-BP1 after 1 hr by spectrophotometric analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 543.02, ALogP 4.03, HBA 8, HBD 2, PSA 109.34, QED 0.32
Compound (SMILES): CC(C)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIKey: MVPHPMFJESRQLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR using GFP-tagged 4E-BP1 after 1 hr by spectrophotometric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR using GFP-tagged 4E-BP1 after 1 hr by spectrophotometric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.96, ALogP 4.12, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WNOHFJIMKSDPHP-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.82, ALogP 4.97, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: IFKCLLHUGZYAPV-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.36, ALogP 4.45, HBA 5, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: RRCCIDQPUXDUMY-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.82, ALogP 4.67, HBA 6, HBD 3, PSA 99.61, QED 0.31
Compound (SMILES): Clc1cc(OCCN2CCOCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: SHYCQJRIHDQKDV-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.98, ALogP 4.68, HBA 8, HBD 2, PSA 101.08, QED 0.31
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human H4R expressed in HEK293T cells
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): Fc1cc(OCCN2CCCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WFKZLRQOFSFNJO-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 469.52, ALogP 4.93, HBA 7, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: IXLHWDDKCRTAAT-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 362.82, ALogP 4.54, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1
InChIKey: MVPONTPZYKDJPY-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of recombinant bovine PDE6A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 318.38, ALogP 3.88, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: RMKFHXBPLKSLMZ-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of recombinant bovine PDE6A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.24, ALogP 4.88, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: FOCSRCJRUICCOO-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of recombinant bovine PDE6A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.79, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.54
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1
InChIKey: LPLOWECFLAFSLK-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of recombinant bovine PDE6A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sccc4C)n3c2n1
InChIKey: FNTGJJLOKISHIS-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of recombinant bovine PDE6A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 324.41, ALogP 3.94, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1
InChIKey: OYQMVYLFCJQBFJ-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of recombinant bovine PDE6A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.92, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sc(C)nc4C)n3c2n1
InChIKey: FHILGPQALCJBPN-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P11541
Assay: Inhibition of recombinant bovine PDE6A using [3H]cGMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 339.42, ALogP 3.64, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2Cl)c2ccc(=O)[nH]c2c1=O
InChIKey: MSQQXQFZLXSONK-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human recombinant PDE11A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.94, ALogP 3.62, HBA 6, HBD 2, PSA 96.43, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3Cl)c3ccc(=O)[nH]c3c2=O)cc1
InChIKey: WZRPREYJPXVHGG-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human recombinant PDE11A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.95, ALogP 4.63, HBA 5, HBD 2, PSA 87.2, QED 0.39
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2NC(=O)CC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AYUYKFLBPMUYIU-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 611.56, ALogP 6.34, HBA 4, HBD 2, PSA 82.53, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZDVCPNJSRCVCHL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 611.56, ALogP 6.14, HBA 4, HBD 2, PSA 82.53, QED 0.33
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, 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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(-c4cccnc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: RTXWPOABAGXULX-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34 assessed as ADP formation using ATP by fluorescence-based immunoassay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34 assessed as ADP formation using ATP by fluorescence-based immunoassay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 490.95, ALogP 5.95, HBA 5, HBD 1, PSA 84.84, QED 0.31
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCOCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: YKIWXNATSYCOKT-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34 assessed as ADP formation using ATP by fluorescence-based immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.96, ALogP 4.12, HBA 7, HBD 1, PSA 97.31, QED 0.41