lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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 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: Ki = 0.7 nM (pChEMBL 9.149999618530273)
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 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: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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 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: Ki = 1 nM (pChEMBL 9)
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 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: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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 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: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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 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: Ki = 3.3 nM (pChEMBL 8.479999542236328)
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 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: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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 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: Ki = 3.1 nM (pChEMBL 8.510000228881836)
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: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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 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: Ki = 1.7 nM (pChEMBL 8.770000457763672)
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 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: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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 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: Ki = 0.6 nM (pChEMBL 9.220000267028809)
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 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: Ki = 1 nM (pChEMBL 9)
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 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: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 499.96, ALogP 4.12, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): NC[C@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: NTZCDKJSZGHOLV-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 317.78, ALogP 2.4, HBA 6, HBD 2, PSA 94.2, QED 0.75
Compound (SMILES): Nc1nc(N2CC3CCNC3C2)c2oc3ccc(Cl)cc3c2n1
InChIKey: DSARWPRWXDBOQN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 329.79, ALogP 2.41, HBA 6, HBD 2, PSA 80.21, QED 0.71
Compound (SMILES): Nc1nc(N2C[C@H]3CCCN[C@H]3C2)c2oc3ccc(Cl)cc3c2n1
InChIKey: IGBRITSERKDILS-SKDRFNHKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 343.82, ALogP 2.8, HBA 6, HBD 2, PSA 80.21, QED 0.71
Compound (SMILES): Nc1nc(N2C[C@@H]3CCCN[C@@H]3C2)c2oc3ccc(Cl)cc3c2n1
InChIKey: IGBRITSERKDILS-JOYOIKCWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.82, ALogP 2.8, HBA 6, HBD 2, PSA 80.21, QED 0.71
Compound (SMILES): Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3ccc(Cl)cc3c2n1
InChIKey: PBVFJBBINVIEIG-IUCAKERBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 315.76, ALogP 2.16, HBA 6, HBD 2, PSA 80.21, QED 0.72
Compound (SMILES): Nc1nc(N2C[C@H]3C[C@@H]2CN3)c2oc3ccc(Cl)cc3c2n1
InChIKey: PBVFJBBINVIEIG-RKDXNWHRSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 315.76, ALogP 2.16, HBA 6, HBD 2, PSA 80.21, QED 0.72
Compound (SMILES): CNC1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: POXFWGOYGQTRMD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 317.78, ALogP 2.41, HBA 6, HBD 2, PSA 80.21, QED 0.76
Compound (SMILES): CN1CCN(c2nc(N)nc3c2oc2cccc(Cl)c23)CC1
InChIKey: ZHZPXZJSDCXONJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 317.78, ALogP 2.36, HBA 6, HBD 1, PSA 71.42, QED 0.74
Compound (SMILES): CN1CCN(c2nc(N)nc3c2oc2cccc(F)c23)CC1
InChIKey: PSGCWUIVQUUBAA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 301.32, ALogP 1.85, HBA 6, HBD 1, PSA 71.42, QED 0.74
Compound (SMILES): CN1CCN(c2nc(N)nc3c2oc2cccc(C(F)(F)F)c23)CC1
InChIKey: PELNBHNZKPUKKD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.33, ALogP 2.73, HBA 6, HBD 1, PSA 71.42, QED 0.73
Compound (SMILES): COc1cccc2oc3c(N4CCN(C)CC4)nc(N)nc3c12
InChIKey: MBSCQLGLPXUFLJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.36, ALogP 1.72, HBA 7, HBD 1, PSA 80.65, QED 0.77
Compound (SMILES): CN1CCN(c2nc(N)nc3c2oc2ccc(C(F)(F)F)cc23)CC1
InChIKey: RKYQCUNZJPPIFH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 351.33, ALogP 2.73, HBA 6, HBD 1, PSA 71.42, QED 0.73
Compound (SMILES): COc1ccc2oc3c(N4CCN(C)CC4)nc(N)nc3c2c1
InChIKey: IUFTZALVFABBHY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 313.36, ALogP 1.72, HBA 7, HBD 1, PSA 80.65, QED 0.77
Compound (SMILES): CN1CCN(c2nc(N)nc3c2oc2ccc(Cl)c(Cl)c23)CC1
InChIKey: ZIOQNWMDXNKWMR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 352.23, ALogP 3.02, HBA 6, HBD 1, PSA 71.42, QED 0.73
Compound (SMILES): CN1CCN(c2nc(N)nc3c2oc2ccc(F)c(F)c23)CC1
InChIKey: RDJXOPPGJBPNKW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 319.31, ALogP 1.99, HBA 6, HBD 1, PSA 71.42, QED 0.74
Compound (SMILES): CN1CCN(c2nc(N)nc3c2sc2ccccc23)CC1
InChIKey: NGLIOUHVZSPUTI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 299.4, ALogP 2.18, HBA 6, HBD 1, PSA 58.28, QED 0.75
Compound (SMILES): CN1CCN(c2nc(N)nc3c2sc2ccc(Br)cc23)CC1
InChIKey: NZTKTKHFBAIZNM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 378.3, ALogP 2.94, HBA 6, HBD 1, PSA 58.28, QED 0.71
Compound (SMILES): CN1CCN(c2nc(N)nc3c2sc2ccc(Cl)cc23)CC1
InChIKey: GFGJIFVTSAHZDI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 333.85, ALogP 2.83, HBA 6, HBD 1, PSA 58.28, QED 0.74
Compound (SMILES): CN1CCN(c2nc(N)nc3c2sc2ccc(F)cc23)CC1
InChIKey: YNLUJFKLIGHDDX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 317.39, ALogP 2.32, HBA 6, HBD 1, PSA 58.28, QED 0.75
Compound (SMILES): CN1CCN(c2nc(N)nc3c2sc2cc(Br)ccc23)CC1
InChIKey: NKCONADKOQDWAP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 378.3, ALogP 2.94, HBA 6, HBD 1, PSA 58.28, QED 0.71
Compound (SMILES): CN1CCN(c2nc(N)nc3c2sc2cc(Cl)ccc23)CC1
InChIKey: RUDSREHSJOCSHJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 333.85, ALogP 2.83, HBA 6, HBD 1, PSA 58.28, QED 0.74
Compound (SMILES): CN1CCN(c2nc(N)nc3c2sc2cc(C(F)(F)F)ccc23)CC1
InChIKey: MGCTUPKJKSUAHV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 367.4, ALogP 3.2, HBA 6, HBD 1, PSA 58.28, QED 0.72
Compound (SMILES): COc1ccc2c(c1)sc1c(N3CCN(C)CC3)nc(N)nc12
InChIKey: LNOHQKPOCBJPMP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 329.43, ALogP 2.19, HBA 7, HBD 1, PSA 67.51, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)nc3c4cc(Cl)ccc4[s+]([O-])c23)CC1
InChIKey: KOIPYPFQFQBSMR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.85, ALogP 2.5, HBA 6, HBD 1, PSA 81.34, QED 0.68
Compound (SMILES): Nc1nc(N2CCNCC2)c2oc3ccccc3c2n1
InChIKey: BENLJIXZYVNONE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 269.31, ALogP 1.37, HBA 6, HBD 2, PSA 80.21, QED 0.69
Compound (SMILES): Nc1nc(N2CCNCC2)c2oc3cccc(Cl)c3c2n1
InChIKey: CBVVKORODXSLHC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 303.75, ALogP 2.02, HBA 6, HBD 2, PSA 80.21, QED 0.72
Compound (SMILES): Nc1nc(N2CCNCC2)c2oc3cccc(F)c3c2n1
InChIKey: PPHOEVXQSZXODE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 287.3, ALogP 1.51, HBA 6, HBD 2, PSA 80.21, QED 0.71
Compound (SMILES): Nc1nc(N2CCNCC2)c2oc3cccc(C(F)(F)F)c3c2n1
InChIKey: HDWGNZSHRFNVHN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.3, ALogP 2.39, HBA 6, HBD 2, PSA 80.21, QED 0.71
Compound (SMILES): COc1cccc2oc3c(N4CCNCC4)nc(N)nc3c12
InChIKey: BITZACIDHDQQEH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 299.33, ALogP 1.38, HBA 7, HBD 2, PSA 89.44, QED 0.74
Compound (SMILES): Nc1nc(N2CCNCC2)c2oc3ccc(C(F)(F)F)cc3c2n1
InChIKey: FKSXFVMOLHTXSI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 337.31, ALogP 2.39, HBA 6, HBD 2, PSA 80.21, QED 0.71
Compound (SMILES): Nc1nc(N2CCNCC2)c2oc3c(Cl)cc(Cl)cc3c2n1
InChIKey: XIHTXJWQDMMKRY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 338.2, ALogP 2.67, HBA 6, HBD 2, PSA 80.21, QED 0.71
Compound (SMILES): Nc1nc(N2CCNCC2)c2oc3ccc(Cl)c(Cl)c3c2n1
InChIKey: SEZCCXHMOIZHPN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 338.2, ALogP 2.67, HBA 6, HBD 2, PSA 80.21, QED 0.71
Compound (SMILES): Nc1nc(N2CCNCC2)c2oc3ccc(F)c(F)c3c2n1
InChIKey: GXNAJFBUXXBNDF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 305.29, ALogP 1.65, HBA 6, HBD 2, PSA 80.21, QED 0.71
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccccc23)C1
InChIKey: QYMOACDHCJVSSP-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 283.33, ALogP 1.76, HBA 6, HBD 2, PSA 80.21, QED 0.75
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2cccc(Cl)c23)C1
InChIKey: LJSDZLLEOCBXBC-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 317.78, ALogP 2.41, HBA 6, HBD 2, PSA 80.21, QED 0.76
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2cccc(F)c23)C1
InChIKey: FLTYGCULEQHVLN-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 301.32, ALogP 1.9, HBA 6, HBD 2, PSA 80.21, QED 0.75
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2cccc(C(F)(F)F)c23)C1
InChIKey: UAVONERZWNDZBW-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.33, ALogP 2.78, HBA 6, HBD 2, PSA 80.21, QED 0.74
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2cccc(OC)c23)C1
InChIKey: VDGVJXWKUDSPGG-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.36, ALogP 1.76, HBA 7, HBD 2, PSA 89.44, QED 0.76
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(Br)cc23)C1
InChIKey: MDJLWICNNSCSKS-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 362.23, ALogP 2.52, HBA 6, HBD 2, PSA 80.21, QED 0.73
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(F)cc23)C1
InChIKey: RHGPTXLNKUBOCV-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 301.32, ALogP 1.9, HBA 6, HBD 2, PSA 80.21, QED 0.75
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(C(F)(F)F)cc23)C1
InChIKey: SGVHAMXFQVQZHT-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 351.33, ALogP 2.78, HBA 6, HBD 2, PSA 80.21, QED 0.74
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(OC)cc23)C1
InChIKey: QPIJRQGJXMIXRD-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.36, ALogP 1.76, HBA 7, HBD 2, PSA 89.44, QED 0.76
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2c(Cl)cc(Cl)cc23)C1
InChIKey: ZTIXUNPSHNPFNK-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.22, ALogP 3.06, HBA 6, HBD 2, PSA 80.21, QED 0.74
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)c(Cl)c23)C1
InChIKey: HHMRQGVBIJKQJL-SSDOTTSWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 352.22, ALogP 3.06, HBA 6, HBD 2, PSA 80.21, QED 0.74
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(F)c(F)c23)C1
InChIKey: GDUJEDROAKFGPN-SSDOTTSWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 319.31, ALogP 2.03, HBA 6, HBD 2, PSA 80.21, QED 0.75
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2sc2ccc(Br)cc23)C1
InChIKey: IOPNAADUDMMVAZ-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 378.3, ALogP 2.99, HBA 6, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2sc2ccc(Cl)cc23)C1
InChIKey: QIJWUKKKTYGMEA-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 333.85, ALogP 2.88, HBA 6, HBD 2, PSA 67.07, QED 0.75
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2sc2ccc(F)cc23)C1
InChIKey: GOBPOEPRCOWZKN-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 317.39, ALogP 2.36, HBA 6, HBD 2, PSA 67.07, QED 0.76
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2sc2cc(Br)ccc23)C1
InChIKey: GFXPKLGUXGHHMU-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.3, ALogP 2.99, HBA 6, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2sc2cc(Cl)ccc23)C1
InChIKey: RNFQKTUMODKNGT-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 333.85, ALogP 2.88, HBA 6, HBD 2, PSA 67.07, QED 0.75
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2sc2cc(C(F)(F)F)ccc23)C1
InChIKey: RTYCWHGGZAEBPU-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.4, ALogP 3.24, HBA 6, HBD 2, PSA 67.07, QED 0.73
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2sc2cc(OC)ccc23)C1
InChIKey: BFXKTIHIMJWWLN-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 329.43, ALogP 2.23, HBA 7, HBD 2, PSA 76.3, QED 0.77
Compound (SMILES): CN[C@H]1CCN(c2nc(N)nc3c2sc2ccc(Br)cc23)C1
InChIKey: IOPNAADUDMMVAZ-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.3, ALogP 2.99, HBA 6, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): CN[C@H]1CCN(c2nc(N)nc3c2sc2ccc(Cl)cc23)C1
InChIKey: QIJWUKKKTYGMEA-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 333.85, ALogP 2.88, HBA 6, HBD 2, PSA 67.07, QED 0.75
Compound (SMILES): CN[C@H]1CCN(c2nc(N)nc3c2sc2cc(Br)ccc23)C1
InChIKey: GFXPKLGUXGHHMU-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 378.3, ALogP 2.99, HBA 6, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): Cl.O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccccc2)CC1
InChIKey: IHJPRWYCRBWGGD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human cloned ERG channel expressed in chinese hamster CHO cells after 5 mins by patch clamp assay
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human cloned ERG channel expressed in chinese hamster CHO cells after 5 mins by patch clamp assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 458.6, ALogP 4.37, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(Cc4ccccc4)CC3)cc2CC1
InChIKey: HOQQOGQXKLPBHM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.61, ALogP 4.55, HBA 3, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCN(Cc4ccccc4)CC3)cc2CC1
InChIKey: VQTCAOXIAPFHHQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.6, ALogP 3.41, HBA 4, HBD 0, PSA 43.86, QED 0.63
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), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 439, ALogP 5.09, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CC(=O)NC1Cc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2C1
InChIKey: HVVAWNSFFPDJJU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439, ALogP 4.79, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CC(=O)N1CCc2sc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2C1
InChIKey: FSJQUAGEBVKGNR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.03, ALogP 5.15, HBA 4, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)sc2C1
InChIKey: FQUQADPUMKHMGX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 445.03, ALogP 5.15, HBA 4, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): O=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCCC2
InChIKey: ODJZNQUAMUEYPG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 410, ALogP 6.45, HBA 2, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): CC(=O)NCCc1ccc(C(=O)CCCN2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: WIKHLOSAQOFDGC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 426.99, ALogP 4.86, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): O=C(CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2
InChIKey: BDPAOYXGJJVLCG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.97, ALogP 4.4, HBA 3, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CN1CCc2ccc(C(=O)CCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: PMJDLGXCYJSEDH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439, ALogP 4.74, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: JWYOPCINNSNSNL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 467.01, ALogP 4.66, HBA 3, HBD 0, PSA 57.69, QED 0.6
Compound (SMILES): CC(=O)N1CCc2ccc(OCCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: KTYTYSRNCBIVNY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4-19) from human MCHR1 expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.02, ALogP 4.94, HBA 3, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): COC(=O)c1ccc2c(c1)c1ccccc1n2CCCN1C[C@@H](C)N[C@@H](C)C1
InChIKey: PLCPIONQGWZZMJ-CALCHBBNSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human 293T cells by immunoblotting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 379.5, ALogP 3.65, HBA 5, HBD 1, PSA 46.5, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc2c(c1)c1ccccc1n2CCCN1C[C@@H](C)N[C@@H](C)C1
InChIKey: OLMQTOGVUOQEDF-HDICACEKSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human 293T cells by immunoblotting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.53, ALogP 4.04, HBA 5, HBD 1, PSA 46.5, QED 0.64
Compound (SMILES): CC(C)OC(=O)c1ccc2c(c1)c1ccccc1n2CCCN1C[C@@H](C)N[C@@H](C)C1
InChIKey: DWQGPIJJNQYVIL-KDURUIRLSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human 293T cells by immunoblotting
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.56, ALogP 4.43, HBA 5, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): COC(=O)c1ccc2c(c1)c1c(n2CCCOc2nc(C)cc(C)n2)CCCC1
InChIKey: BBEIOODQYCQKAB-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 393.49, ALogP 4.18, HBA 6, HBD 0, PSA 66.24, QED 0.46
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C/c1c[nH]c2ccc(F)cc12
InChIKey: SJTJATCTDIBIOJ-RZNTYIFUSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.28, ALogP 3.94, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): CCc1cccc2c(/C=C3\C(=O)Nc4ccc(F)cc43)c[nH]c12
InChIKey: AEXSZNMNYYRMHU-PXNMLYILSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 preincubated for 10 mins before ATP addition measured after 45 mins
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 306.34, ALogP 4.36, HBA 1, HBD 2, PSA 44.89, QED 0.68
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine 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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
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 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: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 491.94, ALogP 5.35, HBA 6, HBD 1, PSA 97.73, QED 0.33
Compound (SMILES): CNc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: HPAJBWPBFGTJFP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of firefly luciferase by ATPlite assay in absence of AMPK
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 251.29, ALogP 2.63, HBA 3, HBD 2, PSA 57.78, QED 0.74
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: Inhibition of human topoisomerase 2 alpha-mediated decatenation of kDNA by agarose gel electrophoresis
Measurement: IC50 = 52660 nM (pChEMBL 4.28000020980835)
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 human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 326.83, ALogP 4.79, HBA 4, HBD 1, PSA 42.22, QED 0.75
Compound (SMILES): O=C1NC(=O)C(Cc2ccccc2)N1
InChIKey: DBOMTIHROGSFTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 190.2, ALogP 0.44, HBA 2, HBD 2, PSA 58.2, QED 0.66
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: Displacement of [3H]PGE2 from human prostanoid EP1 receptor expressed in CHO-K1 cells after 30 mins by topcount liquid scintillation counting
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 332.79, ALogP 4.46, HBA 4, HBD 1, PSA 68.26, QED 0.77
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C3CC3)oc12
InChIKey: IELJQUDZLQUQEX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.77, ALogP 4.22, HBA 4, HBD 1, PSA 68.26, QED 0.78
Compound (SMILES): CCCc1cc2cc(Cl)cc(Cn3nc(C(=O)O)cc3C)c2o1
InChIKey: AFJWGPROQZBGGB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 332.79, ALogP 4.29, HBA 4, HBD 1, PSA 68.26, QED 0.76
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C3CCCCC3)oc12
InChIKey: PWMZPDXVDOZRCD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.85, ALogP 5.39, HBA 4, HBD 1, PSA 68.26, QED 0.67
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C(C)(C)C)oc12
InChIKey: YGQADMCSXYDXIE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 346.81, ALogP 4.64, HBA 4, HBD 1, PSA 68.26, QED 0.75
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2oc(C(C)C)cc12
InChIKey: YQHBTAAUQCWHOC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]GW875240X from human prostanoid EP1 receptor expressed in CHO-K1 cells after 45 mins by topcount liquid scintillation counting
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.79, ALogP 4.46, HBA 4, HBD 1, PSA 68.26, QED 0.77
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cn2cc(C(C)C)cc12
InChIKey: KNANMUISOHVWLU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human prostanoid EP1 receptor expressed in CHO-K1 cells after 30 mins by topcount liquid scintillation counting
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 331.8, ALogP 3.97, HBA 4, HBD 1, PSA 59.53, QED 0.79
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cn2cc(C(C)C)nc12
InChIKey: FAYBEERSGKWHSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human prostanoid EP1 receptor expressed in CHO-K1 cells after 30 mins by topcount liquid scintillation counting
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.79, ALogP 3.36, HBA 5, HBD 1, PSA 72.42, QED 0.79
Compound (SMILES): CN[C@H]1CCN(c2nc(N)nc3c2sc2cc(Cl)ccc23)C1
InChIKey: RNFQKTUMODKNGT-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 333.85, ALogP 2.88, HBA 6, HBD 2, PSA 67.07, QED 0.75
Compound (SMILES): CN[C@H]1CCN(c2nc(N)nc3c2sc2cc(C(F)(F)F)ccc23)C1
InChIKey: RTYCWHGGZAEBPU-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 3.24, HBA 6, HBD 2, PSA 67.07, QED 0.73
Compound (SMILES): CN[C@H]1CCN(c2nc(N)nc3c2sc2cc(OC)ccc23)C1
InChIKey: BFXKTIHIMJWWLN-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.43, ALogP 2.23, HBA 7, HBD 2, PSA 76.3, QED 0.77
Compound (SMILES): Nc1nc(N2CCC[C@H](N)C2)c2oc3cccc(Cl)c3c2n1
InChIKey: CLGCSNSOZWKWDI-QMMMGPOBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.78, ALogP 2.54, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): Nc1nc(N2CCC[C@H](N)C2)c2oc3cccc(C(F)(F)F)c3c2n1
InChIKey: BNAXSGLGACVHDB-QMMMGPOBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.33, ALogP 2.9, HBA 6, HBD 2, PSA 94.2, QED 0.7