lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccn1
InChIKey: VAGCPIHLOMMMDJ-SYRFRKFLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 493.56, ALogP 3.37, HBA 6, HBD 1, PSA 82.45, QED 0.6
Compound (SMILES): O=C1/C(=C/c2c(-c3ccccc3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: FDZLVAKABOAMEY-NDENLUEZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 2781 nM (pChEMBL 5.559999942779541)
Descriptors: MW 369.38, ALogP 4.86, HBA 4, HBD 3, PSA 82.55, QED 0.44
Compound (SMILES): O=C1/C(=C/c2c(-c3ccccn3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: HGJGUYNOVGVHDX-ODLFYWEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 370.36, ALogP 4.26, HBA 5, HBD 3, PSA 95.44, QED 0.46
Compound (SMILES): O=C1/C(=C/c2c(-c3ccc(F)cc3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: RBDLBRJWMFPRHT-JAIQZWGSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.37, ALogP 5, HBA 4, HBD 3, PSA 82.55, QED 0.42
Compound (SMILES): O=C1/C(=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: AWXJLJWNLJMSCN-JAIQZWGSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 403.82, ALogP 5.52, HBA 4, HBD 3, PSA 82.55, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: IHOOCOVZADJSQA-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 522.45, ALogP 3.99, HBA 4, HBD 1, PSA 83.55, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: ZQDLCZUZPUGYQD-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 543.4, ALogP 4.94, HBA 5, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(CO)CO)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: JQUYKNPBPPJYBH-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 243.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 617.53, ALogP 4.5, HBA 7, HBD 3, PSA 124.01, QED 0.25
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(CO)CO)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: KBUBEMMWUGUSKZ-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 186.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 578.59, ALogP 3.41, HBA 6, HBD 3, PSA 124.01, QED 0.28
Compound (SMILES): CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3
InChIKey: PZPPOCZWRGNKIR-PNVYSBBASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Inhibition of human NSD1 overexpressed in Escherichia coli BL21(DE3) using nucleosome as substrate by SPA analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 696.86, ALogP 1.33, HBA 12, HBD 4, PSA 145.76, QED 0.34
Compound (SMILES): CC(C)C(N1CCOCC1)C(O)(c1cccnc1)c1cccnc1
InChIKey: BOEKOZVTAVMFTP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 327.43, ALogP 2.07, HBA 5, HBD 1, PSA 58.48, QED 0.91
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(Cc1ccccc1)N1CCOCC1
InChIKey: IOINRDOSUIAQPJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15190 nM (pChEMBL 4.820000171661377)
Descriptors: MW 375.47, ALogP 2.66, HBA 5, HBD 1, PSA 58.48, QED 0.72
Compound (SMILES): CCCCC(N1CCOCC1)C(O)(c1cccnc1)c1cccnc1
InChIKey: MHMGSQRAIMZTJJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 341.46, ALogP 2.6, HBA 5, HBD 1, PSA 58.48, QED 0.84
Compound (SMILES): CCCCCCC(N1CCOCC1)C(O)(c1cccnc1)c1cccnc1
InChIKey: PUFFDHPIZWKLSX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 369.51, ALogP 3.38, HBA 5, HBD 1, PSA 58.48, QED 0.69
Compound (SMILES): OC(Cc1ccccc1)(c1cccnc1)c1cccnc1
InChIKey: ISJDJRMNDVLGMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 276.34, ALogP 2.96, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): CN(C)c1nc(NC(=O)C(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: SBBSNIXRGIGYMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 439.48, ALogP 3.62, HBA 8, HBD 1, PSA 101.45, QED 0.43
Compound (SMILES): CN(C)c1nc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: VDIYQIPVQPUZME-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 363.38, ALogP 2.03, HBA 8, HBD 1, PSA 101.45, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(N(C)C)nc3nc(-c4ccco4)nn23)cc1
InChIKey: JLFPCGNSVPGCPV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 393.41, ALogP 2.04, HBA 9, HBD 1, PSA 110.68, QED 0.53
Compound (SMILES): CCCCCC(=O)Nc1nc(N(C)C)nc2nc(-c3ccco3)nn12
InChIKey: MXGNPZRQEUOQFW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 2.36, HBA 8, HBD 1, PSA 101.45, QED 0.66
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: RESVNXVNOWGHOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 364.37, ALogP 2.49, HBA 8, HBD 2, PSA 113.48, QED 0.57
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2cccc(Cl)c2)n1)c1cccc2ccccc12
InChIKey: HVMQERGLUKDWRN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.35, ALogP 6.6, HBA 5, HBD 2, PSA 75.11, QED 0.19
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(Cl)cc2)n1)c1cccc2ccccc12
InChIKey: ZURVSPQUXUYAKK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 456.35, ALogP 6.6, HBA 5, HBD 2, PSA 75.11, QED 0.19
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(F)cc2)n1)c1cccc2ccccc12
InChIKey: ZPKBXCOEEKMSQQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma LBD expressed in african green monkey Cos7 cells co-transfected with fused GAL4-DBD after 14 hrs by Dual-Glo Luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 439.9, ALogP 6.08, HBA 5, HBD 2, PSA 75.11, QED 0.22
Compound (SMILES): CC(C)CCNc1cc(Cl)nc(SC(C(=O)O)c2cccc3ccccc23)n1
InChIKey: COUZGLSEBNURHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma LBD expressed in african green monkey Cos7 cells co-transfected with fused GAL4-DBD after 14 hrs by Dual-Glo Luciferase reporter gene assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.95, ALogP 5.66, HBA 5, HBD 2, PSA 75.11, QED 0.28
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3ccncn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: XTMJGCFAFCZMPD-HCCOPHJMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 492.57, ALogP 3.98, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3ncccn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: WAAMCZYAPJAPAO-HCCOPHJMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.57, ALogP 3.98, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1
InChIKey: ASOADIZOVZTJSR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88587
Assay: Inhibition of catalytic activity of mouse COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 413.17, ALogP 3.28, HBA 8, HBD 2, PSA 149.46, QED 0.17
Compound (SMILES): O=S(=O)(NCB(O)O)c1cc2c(Cl)ccc(Cl)c2s1
InChIKey: ZRZPQNCNBISJFG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta-lactamase AmpC
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.02
Compound (SMILES): O=C(CC(=O)C(F)(F)F)c1cccnc1
InChIKey: MXVYPMBHALRMDU-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02809
Assay: Inhibition of human recombinant LH1 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 217.15, ALogP 1.79, HBA 3, HBD 0, PSA 47.03, QED 0.57
Compound (SMILES): O=C1/C(=C/c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: TYADEPBNPOAIRO-OYKKKHCWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 419.44, ALogP 6.02, HBA 4, HBD 3, PSA 82.55, QED 0.31
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIKey: KZFJGEOZCGZDAA-MTJSOVHGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.4, ALogP 4.87, HBA 5, HBD 3, PSA 91.78, QED 0.43
Compound (SMILES): COc1ccc2[nH]c(-c3cccnc3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIKey: WXXQJPCZRLPSPS-JMIUGGIZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.39, ALogP 4.27, HBA 6, HBD 3, PSA 104.67, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2C
InChIKey: HQFOXSYINFPGCB-ZWSORDCHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 337.33, ALogP 3.21, HBA 6, HBD 2, PSA 80.92, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIKey: ZBNARPCCDMHDDV-HVMBLDELSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NS(=O)(=O)c1cccs1
InChIKey: TVFUWQICEYGEHW-OUKQBFOZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 546.63, ALogP 4.17, HBA 7, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): NC(c1ccccc1)C(O)(c1cccnc1)c1cccnc1
InChIKey: BBACDJSPZTWBIB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 291.35, ALogP 2.41, HBA 4, HBD 2, PSA 72.03, QED 0.77
Compound (SMILES): CN(C)C(c1ccccc1)C(O)(c1cccnc1)c1cccnc1
InChIKey: JPKILPNLNPLMOZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 319.41, ALogP 3.02, HBA 4, HBD 1, PSA 49.25, QED 0.79
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCC1
InChIKey: VBABGCUAQJTMHR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 331.42, ALogP 3.16, HBA 4, HBD 1, PSA 49.25, QED 0.78
Compound (SMILES): CCN(CC)C(c1ccccc1)C(O)(c1cccnc1)c1cccnc1
InChIKey: JJWNFTHIOIOXBG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 347.46, ALogP 3.8, HBA 4, HBD 1, PSA 49.25, QED 0.71
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCCOCC1
InChIKey: GHXYRZWZQQDKIT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.47, ALogP 3.18, HBA 5, HBD 1, PSA 58.48, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(N(C)C)nc3nc(-c4ccco4)nn23)cc1
InChIKey: QPLYILIGJGWUDW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 378.4, ALogP 2.8, HBA 8, HBD 2, PSA 113.48, QED 0.56
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(NCCc2ccccc2)n1)c1cccc2ccccc12
InChIKey: AUPGPPSJMBDRTO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.96, ALogP 5.86, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(NCCCc2ccccc2)n1)c1cccc2ccccc12
InChIKey: MTEBXMPXGZSGGW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 463.99, ALogP 6.25, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3c(c2)CCC3)n1)c1cccc2ccccc12
InChIKey: VNPBXBNWSYMQTB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 461.97, ALogP 6.43, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1
InChIKey: USNLHAADIFKHJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 310.36, ALogP 1.95, HBA 5, HBD 2, PSA 74.27, QED 0.77
Compound (SMILES): Cc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1
InChIKey: QCZLVMRYXDKNES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.36, ALogP 2.77, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1
InChIKey: SWHURECMIKRYCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 296.33, ALogP 2.17, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): Nc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1
InChIKey: HFMDLESHJZWMPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 295.35, ALogP 2.04, HBA 5, HBD 2, PSA 80.06, QED 0.71
Compound (SMILES): O=C(O)C1CCCN1S(=O)(=O)c1ccccc1
InChIKey: JUSWZYFYLXTMLJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.29, ALogP 0.92, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2C
InChIKey: VNPYFCSEKVNGCJ-NVMNQCDNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 351.36, ALogP 3.52, HBA 6, HBD 2, PSA 80.92, QED 0.69
Compound (SMILES): Cn1c(-c2ccccc2)c(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2ccccc21
InChIKey: CDRBGHJNUBPWFB-BKUYFWCQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2665 nM (pChEMBL 5.570000171661377)
Descriptors: MW 383.4, ALogP 4.87, HBA 5, HBD 2, PSA 71.69, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCN1CCN(CCCO)CC1
InChIKey: LKJWRWGSGQGEJA-MXAYSNPKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 493.56, ALogP 2.68, HBA 9, HBD 3, PSA 107.63, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN(C)C
InChIKey: VKRBDQQFCUECCR-MTJSOVHGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 408.45, ALogP 3.55, HBA 7, HBD 2, PSA 84.16, QED 0.63
Compound (SMILES): CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc21
InChIKey: GNMUUZLIIOWGJN-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 521.45, ALogP 5.22, HBA 5, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIKey: WRTGGZZGVVKHGT-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 590.34, ALogP 6.53, HBA 5, HBD 1, PSA 83.55, QED 0.33
Compound (SMILES): CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)cccc21
InChIKey: KFXHQWRXIHSFQV-UXBLZVDNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 551.4, ALogP 5.44, HBA 4, HBD 1, PSA 83.55, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: LOHPTCODRFISJW-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 615.52, ALogP 5.47, HBA 7, HBD 1, PSA 102.01, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2=O)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: MIJAHTQGYKTVHG-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 136.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 590.29, ALogP 5.61, HBA 6, HBD 1, PSA 100.62, QED 0.3
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCNCC1
InChIKey: DDCLWOGSNNHDJS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 360.46, ALogP 2.36, HBA 5, HBD 2, PSA 61.28, QED 0.73
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCCCC1
InChIKey: VFOJZCCGUHQKDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.47, ALogP 3.94, HBA 4, HBD 1, PSA 49.25, QED 0.75
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCCC1
InChIKey: KVQINTYARDHBBP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.45, ALogP 3.55, HBA 4, HBD 1, PSA 49.25, QED 0.77
Compound (SMILES): Cc1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1C
InChIKey: UEQNACZGOCKYJM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 449.96, ALogP 6.56, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): CN(C)Cc1c[nH]c2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc12
InChIKey: VXQJPJHEAPEQTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 367.45, ALogP 2.02, HBA 6, HBD 2, PSA 77.51, QED 0.72
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CN4CCCC4)c3n2)c1
InChIKey: IVRHPVWEBIOJTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 393.49, ALogP 2.55, HBA 6, HBD 2, PSA 77.51, QED 0.69
Compound (SMILES): Cn1ccc2nc(-c3cccc(CO)c3)nc(N3CCOCC3)c21
InChIKey: BGMKQZPGFKHBEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 324.38, ALogP 1.96, HBA 6, HBD 1, PSA 63.41, QED 0.8
Compound (SMILES): Cn1cc(CN2CCCC2)c2nc(-c3cccc(CO)c3)nc(N3CCOCC3)c21
InChIKey: ONUKOAFJMMCPRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.52, ALogP 2.56, HBA 7, HBD 1, PSA 66.65, QED 0.7
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCNCC4)c3n2)c1
InChIKey: AXBOUXRBOUYXCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 379.46, ALogP 2.63, HBA 6, HBD 3, PSA 86.3, QED 0.65
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: CZVVMRNEBRFYTL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.49, ALogP 5.76, HBA 4, HBD 3, PSA 87.63, QED 0.34
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Single-Cycle Kinetic parameter establishment of 8 compounds to gain n=3
Measurement: Kd = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): c1cc(-c2cn[nH]c2)c2cc[nH]c2n1
InChIKey: FATFDRYYCYZBQB-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 184.2, ALogP 1.95, HBA 2, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)cn1
InChIKey: IMQVBCRZLIQNPG-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 198.23, ALogP 1.96, HBA 3, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCOCC1
InChIKey: NWKUBQMZZLURDS-UCQKPKSFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 450.49, ALogP 3.32, HBA 8, HBD 2, PSA 93.39, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCN(C)CC1
InChIKey: UOLWAWYOIVYEAT-IWIPYMOSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 463.53, ALogP 3.23, HBA 8, HBD 2, PSA 87.4, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCN(CCCO)CC1
InChIKey: OSMLKVXABIPDHD-ONUIUJJFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 507.59, ALogP 2.99, HBA 9, HBD 3, PSA 107.63, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN(C)C
InChIKey: PDXVQHBVPYDVOW-NKVSQWTQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 2419 nM (pChEMBL 5.619999885559082)
Descriptors: MW 408.45, ALogP 3.63, HBA 7, HBD 2, PSA 84.16, QED 0.61
Compound (SMILES): CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cccc21
InChIKey: YVXKHYTZGSDYFM-UXBLZVDNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 584.31, ALogP 6.47, HBA 4, HBD 1, PSA 83.55, QED 0.34
Compound (SMILES): CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cccc(Cl)c3)cccc21
InChIKey: RJHMXYMCSIQMML-PKNBQFBNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 549.86, ALogP 5.82, HBA 4, HBD 1, PSA 83.55, QED 0.39
Compound (SMILES): CC1C(=O)N(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cccc21
InChIKey: LOXTXYPNYNYQRX-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 569.39, ALogP 5.58, HBA 4, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc21
InChIKey: FRTOLCKMUDEYIX-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 502.62, ALogP 5.07, HBA 5, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1cccs1
InChIKey: QIJXURVARCDFAT-OUKQBFOZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 502.57, ALogP 4.15, HBA 6, HBD 1, PSA 100.62, QED 0.32
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: HZZCRINGTHCFSR-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 571.46, ALogP 5.46, HBA 6, HBD 1, PSA 100.62, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: DLVKVJKYUMOUBT-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.53, ALogP 4.23, HBA 5, HBD 1, PSA 100.62, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GOEFYRYOHBADTM-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 565.43, ALogP 5.39, HBA 5, HBD 1, PSA 100.62, QED 0.25
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: KNLPKQCGTFMRRN-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 482.47, ALogP 3.93, HBA 5, HBD 4, PSA 138.95, QED 0.25
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)nc1
InChIKey: ZDSWMSRFTNIEJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 435.33, ALogP 5.87, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: BEHPFPYVKVKMJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.59, ALogP 4.55, HBA 6, HBD 2, PSA 77.51, QED 0.45
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(Cc5ccc(F)cc5)CC4)c3n2)c1
InChIKey: GGFPPLTUSBYFPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 487.58, ALogP 4.69, HBA 6, HBD 2, PSA 77.51, QED 0.43
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3cc[nH]c3n2)c1
InChIKey: XVXQABBPJCCJQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 310.36, ALogP 1.95, HBA 5, HBD 2, PSA 74.27, QED 0.77
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cc[nH]c3n2)c1
InChIKey: RNXFZDQFMQZDFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 296.33, ALogP 2.17, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nc21
InChIKey: MBPIZZPEILYOKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 381.48, ALogP 1.99, HBA 7, HBD 1, PSA 66.65, QED 0.7
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: HQTDBFXCCUUCFU-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.45, ALogP 4.21, HBA 4, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)c1
InChIKey: MENIKIFJGYYVNI-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 331.42, ALogP 3.69, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)cc1
InChIKey: WVYZESHCWKLDBS-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 331.42, ALogP 3.69, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)cc1
InChIKey: QWJHWNIFEWOQTF-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 365.87, ALogP 4.35, HBA 4, HBD 1, PSA 49.74, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN1CCOCC1
InChIKey: WAHFJOKEKUPLAO-KSEXSDGBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.49, ALogP 3.4, HBA 8, HBD 2, PSA 93.39, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN1CCN(CCO)CC1
InChIKey: XZLMDULFAHJEDT-MXAYSNPKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 493.56, ALogP 2.68, HBA 9, HBD 3, PSA 107.63, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN(C)C
InChIKey: QKTYRYRUZVAODN-XKZIYDEJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 422.48, ALogP 3.94, HBA 7, HBD 2, PSA 84.16, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CCOCC1
InChIKey: FWAOTUPZXQMHPH-IWIPYMOSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 464.52, ALogP 3.71, HBA 8, HBD 2, PSA 93.39, QED 0.54
Compound (SMILES): CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIKey: QYLYWIBUJSSCSR-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 571.51, ALogP 6.38, HBA 5, HBD 1, PSA 83.55, QED 0.27
Compound (SMILES): CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)cccc21
InChIKey: CIUNNXCSEJQWMF-SDNWHVSQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.57, ALogP 5.29, HBA 4, HBD 1, PSA 83.55, QED 0.34
Compound (SMILES): CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cccc21
InChIKey: ULUPWQAXYGQRPT-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 550.56, ALogP 5.43, HBA 4, HBD 1, PSA 83.55, QED 0.26
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: SPKOMQWURCMAAK-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 550.51, ALogP 4.5, HBA 5, HBD 1, PSA 100.62, QED 0.22
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: OIROWBUFUBBAGU-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 516.55, ALogP 4.08, HBA 5, HBD 2, PSA 103.78, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: MGAXZCWZAYCFBR-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 534.54, ALogP 4.22, HBA 5, HBD 2, PSA 103.78, QED 0.36
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1
InChIKey: MHPRNHAIPCKPIR-ZHACJKMWSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of BRK (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 278.31, ALogP 3.1, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): COC(=O)c1cc(NC(=O)[C@@](C)(N)COP(=O)(O)O)ccc1OCCc1ccc(-c2ccccc2)cc1
InChIKey: GUDHOVSDMARPGH-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.5, ALogP 3.53, HBA 7, HBD 4, PSA 157.41, QED 0.22
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(=O)O)c1
InChIKey: JMQISUVMGYJTBB-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.47, ALogP 3.44, HBA 6, HBD 5, PSA 168.41, QED 0.24
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(N)=O)c1
InChIKey: QNJUIJYMNKFBHK-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.49, ALogP 2.84, HBA 6, HBD 5, PSA 174.2, QED 0.24
Compound (SMILES): CNC(=O)c1cc(NC(=O)[C@@](C)(N)COP(=O)(O)O)ccc1OCCc1ccc(-c2ccccc2)cc1
InChIKey: DRHULOVBBFRMJV-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.51, ALogP 3.1, HBA 6, HBD 5, PSA 160.21, QED 0.24
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc(F)cc4)nc23)n1
InChIKey: YOTLFZMKUGEPLL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human cloned adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 387.38, ALogP 3.07, HBA 7, HBD 1, PSA 90, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(Cl)cc1
InChIKey: GXEILWZMBSGTIK-XYLBCIRHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells by patch clamp method
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 505.05, ALogP 5.43, HBA 3, HBD 1, PSA 43.78, QED 0.61
Compound (SMILES): CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3cccc(O)c3)nc21
InChIKey: ZQHXGKGYHLTMOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 367.45, ALogP 2.2, HBA 7, HBD 1, PSA 66.65, QED 0.75
Compound (SMILES): CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccccn4)cc3)nc21
InChIKey: ILDGVCRMTNZWCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.58, ALogP 3.54, HBA 8, HBD 2, PSA 100.44, QED 0.41
Compound (SMILES): CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: WGUCCSGXIHCOJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.58, ALogP 3.54, HBA 8, HBD 2, PSA 100.44, QED 0.41
Compound (SMILES): CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIKey: NFGMKGKKDCYXPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.58, ALogP 3.54, HBA 8, HBD 2, PSA 100.44, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CCN(C)CC1
InChIKey: MOULOOQEACIASM-XYGWBWBKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.56, ALogP 3.62, HBA 8, HBD 2, PSA 87.4, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CCN(CCO)CC1
InChIKey: RQCSBIVSTZKQFC-ONUIUJJFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.59, ALogP 2.99, HBA 9, HBD 3, PSA 107.63, QED 0.4