lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N(C)c2ccc3c(c2)OCO3)c2cc(C)oc2n1
InChIKey: MLNZPKUVAATQRY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before VEGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 297.31, ALogP 3.34, HBA 6, HBD 0, PSA 60.62, QED 0.72
Compound (SMILES): Cc1nc(N(C)c2ccc3c(c2)CCO3)c2cc(C)oc2n1
InChIKey: ZLSQRDSMJBPDCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before VEGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 295.34, ALogP 3.54, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): Cc1nc(N(C)c2ccc3occc3c2)c2cc(C)oc2n1
InChIKey: VJPNHYPQDUWYAM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before VEGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 293.33, ALogP 4.35, HBA 5, HBD 0, PSA 55.3, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCN2c1nc(C)nc2oc(C)cc12
InChIKey: OOMQDNGMHFWFTE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before VEGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 295.34, ALogP 3.54, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): COc1ccc2c(ccn2-c2nc(C)nc3oc(C)cc23)c1
InChIKey: UDKMOAHOTPOVJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells compound pretreated for 60 min before EGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 293.33, ALogP 3.79, HBA 5, HBD 0, PSA 53.08, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc(C)nc2oc(C)cc12
InChIKey: OYHXDIYGCSLVFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells compound pretreated for 60 min before EGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 309.37, ALogP 3.93, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): Cc1nc(N(C)c2ccc(OC(C)C)cc2)c2cc(C)oc2n1
InChIKey: NTMALOHZZAUBAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells compound pretreated for 60 min before EGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 102.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 311.39, ALogP 4.39, HBA 5, HBD 0, PSA 51.39, QED 0.71
Compound (SMILES): CCOc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1
InChIKey: VTLMUUYKCYKXDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells compound pretreated for 60 min before EGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 297.36, ALogP 4.01, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CCc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NS(=O)(=O)c2cn(C)cn2)cc2c(C)coc12
InChIKey: LEMRRMFCXFRTIF-UHFFFAOYSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells using Boc-QLR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 494.58, ALogP 2.98, HBA 8, HBD 4, PSA 156.1, QED 0.22
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(c3ccccc3)CC2)c1
InChIKey: BXZHVTJFVSGDSS-LJAQVGFWSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells using Boc-QLR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 540.69, ALogP 4.42, HBA 4, HBD 3, PSA 116.35, QED 0.23
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccccc3)CC2)c1
InChIKey: IXLXNDFMSBXQDV-LJAQVGFWSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells using Boc-QLR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 598.73, ALogP 3.07, HBA 5, HBD 4, PSA 148.69, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)cc1
InChIKey: FDMCELUWEUVTNC-BDYUSTAISA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells using Boc-QLR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.71, ALogP 3.09, HBA 6, HBD 4, PSA 154.68, QED 0.21
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccc(Br)cc3)CC2)c1
InChIKey: BJXGLJBDCNUTAI-LJAQVGFWSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells using Boc-QLR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 677.63, ALogP 3.83, HBA 5, HBD 4, PSA 148.69, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: PHBOBAXNGQOLGV-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 504.66, ALogP 3.57, HBA 4, HBD 3, PSA 116.35, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)NCCc3ccccc3)CC2)cc1
InChIKey: KIHAJEXVFZMZHQ-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 576.72, ALogP 2.27, HBA 5, HBD 4, PSA 148.69, QED 0.22
Compound (SMILES): Cc1ccc(Cl)cc1-c1cn(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIKey: RKUFUTNRBJSUDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: JAK2 Kinase Assay: Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphorylation. The JAK2 kinase assay was run with a final enzyme concentration of 1 nM, in the presence of 60 μM ATP, 3 nM 33P-γ-ATP and 64 μM of substrate BioDBn*306 (Aminoacid sequence: LPLDKDYYVVREPGQ—SEQ ID NO: 1). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 351.8, ALogP 3.48, HBA 4, HBD 2, PSA 89.59, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1-n1cc(-c2cc(N)ncn2)cc1C(N)=O
InChIKey: KZJLFVSFVDUMIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Kinase Assay: Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of UniProtKB/Swiss-Prot database). The JAK1 kinase assay was run with a final pre activated enzyme concentration of 2.5 nM, in the presence of 100 μM ATP, 2 nM 33P-γ-ATP and 154 μM of substrate BioDBn*333 (Aminoacid sequence: KKHTDDGYMPMSPGVA—SEQ ID NO: 2). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 327.77, ALogP 2.58, HBA 5, HBD 2, PSA 99.82, QED 0.77
Compound (SMILES): Cc1ccc(Cl)cc1-n1cc(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIKey: OYFHYNGYRZEOJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Kinase Assay: Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of UniProtKB/Swiss-Prot database). The JAK1 kinase assay was run with a final pre activated enzyme concentration of 2.5 nM, in the presence of 100 μM ATP, 2 nM 33P-γ-ATP and 154 μM of substrate BioDBn*333 (Aminoacid sequence: KKHTDDGYMPMSPGVA—SEQ ID NO: 2). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.8, ALogP 3.48, HBA 4, HBD 2, PSA 89.59, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1-n1cc(-c2ncnn3cccc23)cc1C(N)=O
InChIKey: LCPNDRXSKAUPSE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Kinase Assay: Assays were performed with the TYK2 kinase domain (residues 833-1187 of the 1187 amino acid long full-length sequence, accession number P29597 of UniProtKB/Swiss-Prot database) that showed a linear kinetic without prephosphorylation. The TYK2 kinase assay was run with a final enzyme concentration of 3 nM, in the presence of 31 μM ATP, 0.8 nM 33P-γ-ATP and 71 μM of substrate BioDBn* 333 (Aminoacid sequence: KKHTDDGYMPMSPGVA—SEQ ID NO: 2). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 351.8, ALogP 3.25, HBA 5, HBD 1, PSA 78.21, QED 0.62
Compound (SMILES): CCc1ccc(Cl)cc1-n1cc(-c2ncnn3cccc23)cc1C(N)=O
InChIKey: WBGURWAKCQAEQW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Kinase Assay: Assays were performed with the TYK2 kinase domain (residues 833-1187 of the 1187 amino acid long full-length sequence, accession number P29597 of UniProtKB/Swiss-Prot database) that showed a linear kinetic without prephosphorylation. The TYK2 kinase assay was run with a final enzyme concentration of 3 nM, in the presence of 31 μM ATP, 0.8 nM 33P-γ-ATP and 71 μM of substrate BioDBn* 333 (Aminoacid sequence: KKHTDDGYMPMSPGVA—SEQ ID NO: 2). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 365.82, ALogP 3.5, HBA 5, HBD 1, PSA 78.21, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2cc(N)ncn2)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIKey: RGAHQPSLTLDDDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Kinase Assay: Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of UniProtKB/Swiss-Prot database). The JAK1 kinase assay was run with a final pre activated enzyme concentration of 2.5 nM, in the presence of 100 μM ATP, 2 nM 33P-γ-ATP and 154 μM of substrate BioDBn*333 (Aminoacid sequence: KKHTDDGYMPMSPGVA—SEQ ID NO: 2). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.75, ALogP 3.29, HBA 5, HBD 2, PSA 99.82, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ncnc3[nH]ccc23)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIKey: LSPIMHPSWRNVOM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Kinase Assay: Assays were performed with the TYK2 kinase domain (residues 833-1187 of the 1187 amino acid long full-length sequence, accession number P29597 of UniProtKB/Swiss-Prot database) that showed a linear kinetic without prephosphorylation. The TYK2 kinase assay was run with a final enzyme concentration of 3 nM, in the presence of 31 μM ATP, 0.8 nM 33P-γ-ATP and 71 μM of substrate BioDBn* 333 (Aminoacid sequence: KKHTDDGYMPMSPGVA—SEQ ID NO: 2). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.77, ALogP 4.19, HBA 4, HBD 2, PSA 89.59, QED 0.54
Compound (SMILES): NC(=O)c1cc(-c2ncnn3cccc23)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIKey: AQCJUVCWQCRCHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Kinase Assay: Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of UniProtKB/Swiss-Prot database). The JAK1 kinase assay was run with a final pre activated enzyme concentration of 2.5 nM, in the presence of 100 μM ATP, 2 nM 33P-γ-ATP and 154 μM of substrate BioDBn*333 (Aminoacid sequence: KKHTDDGYMPMSPGVA—SEQ ID NO: 2). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 405.77, ALogP 3.96, HBA 5, HBD 1, PSA 78.21, QED 0.56
Compound (SMILES): CN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@@H]1CCCC[C@H]1C(=O)O
InChIKey: HTIZULDALLMMIY-NHCUHLMSSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 503.48, ALogP 6.41, HBA 3, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@H]1CCCC[C@H]1C(=O)O)c1sccc1C
InChIKey: WVEAQTILSGURKS-MJGOQNOKSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 403.61, ALogP 5.82, HBA 4, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)[C@@H]1CCCC[C@@H]1C(=O)O
InChIKey: MTSIDGAVICKWLM-LOSJGSFVSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.54, ALogP 5.18, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@H]1C(=O)O
InChIKey: HTIZULDALLMMIY-RTWAWAEBSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 503.48, ALogP 6.41, HBA 3, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): CN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@@H]1CCCC[C@@H]1C(=O)O
InChIKey: HTIZULDALLMMIY-LEWJYISDSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 503.48, ALogP 6.41, HBA 3, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C1CCCC=C1C(=O)O
InChIKey: NNBCORYWLLFRNN-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 387.52, ALogP 5.1, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@H]1CCCC[C@H]1CO)c1sccc1C
InChIKey: JINHQVCZXXMMJE-ICSRJNTNSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 389.63, ALogP 5.73, HBA 4, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): Cc1ccsc1C(=CCCN(C)[C@@H]1CCCC[C@@H]1CO)c1sccc1C
InChIKey: JINHQVCZXXMMJE-UYAOXDASSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 389.63, ALogP 5.73, HBA 4, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): CN(CCON=C(c1ccccc1)c1ccccc1)[C@H]1CCCC[C@H]1CO
InChIKey: YNJAOYIXQFZKJU-VXKWHMMOSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 366.51, ALogP 3.94, HBA 4, HBD 1, PSA 45.06, QED 0.44
Compound (SMILES): CN(CCON=C(c1ccccc1)c1ccccc1)[C@@H]1CCCC[C@@H]1CO
InChIKey: YNJAOYIXQFZKJU-FGZHOGPDSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 366.51, ALogP 3.94, HBA 4, HBD 1, PSA 45.06, QED 0.44
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)[C@H]1CCCC[C@H]1CO
InChIKey: DSXXQCRHGGFECW-NVQXNPDNSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.56, ALogP 5.09, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)[C@@H]1CCCC[C@@H]1CO
InChIKey: DSXXQCRHGGFECW-ATIYNZHBSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.56, ALogP 5.09, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@@H]1CCCC[C@@H]1CO
InChIKey: CPIOVYMSTSCZGW-DENIHFKCSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 489.5, ALogP 6.31, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): CNCCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: LWTVXPWZDWZGRG-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse mGAT3 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 377.33, ALogP 5.05, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): Cc1ccsc1C(=CCCN1CCNC(C(=O)O)C1)c1sccc1C
InChIKey: WLDWGOZKRZNTEF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 376.55, ALogP 3.61, HBA 5, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): O=C(O)C1CN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CCN1
InChIKey: QQUVDJPXCXZHBO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 476.42, ALogP 4.19, HBA 4, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): O=C(O)CCNCCON=C(c1ccccc1)c1ccccc1
InChIKey: MCYAEYLUXRQTGL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 312.37, ALogP 2.52, HBA 4, HBD 2, PSA 70.92, QED 0.42
Compound (SMILES): CN(CCON=C(c1ccccc1)c1ccccc1)CCC(=O)O
InChIKey: QGWYQXMXZSCNLW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 326.4, ALogP 2.86, HBA 4, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)CCC(=O)O
InChIKey: XCHMXPQUYYLBMO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 335.45, ALogP 4.01, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cc1ccsc1C(=CCCN1CCNCC(C(=O)O)C1)c1sccc1C
InChIKey: BKNJUIYZLSNFOT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 390.57, ALogP 3.85, HBA 5, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CCCCN1CCN(CCC=C(c2sccc2C)c2sccc2C)CC(C(=O)O)C1
InChIKey: SWWLBUMFDRKSJH-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintillation counting analysis
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 446.68, ALogP 5.37, HBA 5, HBD 1, PSA 43.78, QED 0.56
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: ISBCPWVJRHMKFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: In Vitro Binding Assay: Newly synthesized compounds were first evaluated for binding potency toward S1P1 by a [32P]S1P competitive binding assay following published procedure (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9), and using S1P as a reference compound. [32P]S1P was first prepared by incubating sphingosine and [γ-32P]ATP with sphingosine kinase 1 as previously reported (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9). [32P]S1P was dissolved in DMSO, and then diluted in the assay buffer (50 mM HEPES-Na with 5 mM MgCl2, 1 mM CaCl2, and 0.5% fatty acid-free bovine serum albumin, pH=7.5). Compounds were dissolved in DMSO and diluted to different concentrations with assay buffer, followed by adding commercial cell membranes expressing recombinant human S1P receptors (1, 2, 3, 4, and 5) in the assay buffer at room temperature in 96-well plate. [32P]S1P solution was then added to give a final volume of 150 μL containing 0.1 nM of [32P]S1P and 1 μg of membrane protein per well. Competitive binding was performed for 60 min at room temperature and terminated by collecting the membranes onto 96-well glass fiber (GF/B) filtration plates (Millipore, Billerica, Mass.). Each filter was washed with 200 μL of assay buffer for five times. The filter bound radionuclide was measured by a Beckman LS3801 scintillation counter using Cherenkov counting. The reported IC50 values were calculated using the 4 parameter equation, least-square non-linear regression curve-fit, with GraphPad Prism software (GraphPad Software, Inc). Each assay was repeated at least three times with duplicate wells for each compound; the reported values (mean±SD, nM) are calculated from the average of all assays. Assays for compounds which showed no activity (IC50>1000 nM) were only repeated twice.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.51, ALogP 6.08, HBA 3, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): CC1(CC(=O)O)OCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: SYBLPLDWMMOUBA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 487.52, ALogP 6.69, HBA 3, HBD 2, PSA 71.55, QED 0.41
Compound (SMILES): O=C(O)CC1CCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: IQWGVONGFYIGMI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 471.52, ALogP 7.32, HBA 2, HBD 2, PSA 62.32, QED 0.4
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CCOC2CC(=O)O)cc1C#N
InChIKey: HYVXPPQYQSOILH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 454.91, ALogP 5.08, HBA 6, HBD 1, PSA 93.71, QED 0.53
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1ccccc1
InChIKey: HFVANGZKKLPTDI-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 462.51, ALogP 3.86, HBA 8, HBD 2, PSA 134.65, QED 0.46
Compound (SMILES): COc1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: QLGKYVWPTGEGNH-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 414.44, ALogP 4.47, HBA 7, HBD 2, PSA 109.74, QED 0.5
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(O)c1-c1ccccc1
InChIKey: HWQSOMYONXCKSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.42, ALogP 4.16, HBA 7, HBD 3, PSA 120.74, QED 0.47
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c([S+]([O-])CCO)c1-c1ccccc1
InChIKey: JWSCZYMLLWBUPY-NMFPIUAVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 476.54, ALogP 3.56, HBA 8, HBD 3, PSA 143.8, QED 0.34
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C#N)c1-c1ccccc1
InChIKey: FSLANARNWJMVIB-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 409.43, ALogP 4.33, HBA 7, HBD 2, PSA 124.3, QED 0.51
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCO)c1-c1ccccc1
InChIKey: CLPVNBHEDIICDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 443.49, ALogP 3.86, HBA 8, HBD 4, PSA 132.77, QED 0.34
Compound (SMILES): COCCNc1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: INYPLABHSCEPJW-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 457.51, ALogP 4.52, HBA 8, HBD 3, PSA 121.77, QED 0.33
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCN(C)C)c1-c1ccccc1
InChIKey: PNMDXWGDOWDIEW-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.56, ALogP 4.43, HBA 8, HBD 3, PSA 115.78, QED 0.35
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2cc1-c1ccccn1
InChIKey: ZJFRHIYVCNDELB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.41, ALogP 3.85, HBA 7, HBD 2, PSA 113.4, QED 0.55
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(Cl)c1-c1ccccn1
InChIKey: MAOHFSJHSQPOIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.85, ALogP 4.51, HBA 7, HBD 2, PSA 113.4, QED 0.5
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N(C)C)c1-c1ccccn1
InChIKey: KCSHVKMBJVGPAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 428.48, ALogP 3.92, HBA 8, HBD 2, PSA 116.64, QED 0.49
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N2CC(O)C2)c1-c1ccccn1
InChIKey: YNAOPYZDLMBFOU-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 456.49, ALogP 3.03, HBA 9, HBD 3, PSA 136.87, QED 0.41
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N2CCOCC2)c1-c1ccccn1
InChIKey: SDKFQQGWZJBBHR-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 470.51, ALogP 3.69, HBA 9, HBD 2, PSA 125.87, QED 0.45
Compound (SMILES): COCc1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: RQESIDXKZMPXML-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.46, ALogP 4, HBA 8, HBD 2, PSA 122.63, QED 0.47
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C#N)c1-c1ccccn1
InChIKey: MWBABUBJXYMUNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.42, ALogP 3.72, HBA 8, HBD 2, PSA 137.19, QED 0.52
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(-c2ccccn2)c1-c1ccccn1
InChIKey: OVNJQHQYLGJGEB-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphorylation by cell-based HTRF assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 462.49, ALogP 4.91, HBA 8, HBD 2, PSA 126.29, QED 0.38
Compound (SMILES): Cc1cccnc1-c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: VXJBGHCGMXIXTO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.52, ALogP 5.22, HBA 8, HBD 2, PSA 126.29, QED 0.35
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)CSC1=O
InChIKey: RLPKTOXVEGWOGJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 485.52, ALogP 5.57, HBA 6, HBD 0, PSA 76.82, QED 0.32
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)CN(C)C1=O
InChIKey: KANFQBHREKEGNX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482.5, ALogP 4.77, HBA 5, HBD 0, PSA 80.06, QED 0.28
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)C(C)N(C)C1=O
InChIKey: IGHPSJPFOMUIQM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 496.53, ALogP 5.16, HBA 5, HBD 0, PSA 80.06, QED 0.26
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)N(C)C(C)(C)C1=O
InChIKey: UWKFONJSQSWJAL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 510.55, ALogP 5.55, HBA 5, HBD 0, PSA 80.06, QED 0.24
Compound (SMILES): CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)NC(C)C1=O
InChIKey: HYQWNQWOJIFRRP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482.5, ALogP 4.82, HBA 5, HBD 1, PSA 88.85, QED 0.3
Compound (SMILES): CCCc1c(OCCCCN2C(=O)N(C)C(C)(C)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIKey: AIPZKNVPWAZNKM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 468.47, ALogP 4.6, HBA 5, HBD 0, PSA 80.06, QED 0.32
Compound (SMILES): CCCc1c(OCCCN2C(=O)CSC2=O)ccc2c(C(F)(F)F)noc12
InChIKey: YJVYOKPEHRXKEJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at Gal4-tagged LXRbeta (unknown origin) expressed in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.39, ALogP 4.26, HBA 6, HBD 0, PSA 72.64, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccccc3)nc2N(C)C)sc2c1CCCC2
InChIKey: CXMVMWOAQBDGKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 470.62, ALogP 5.32, HBA 8, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2C)sc2c1CCCC2
InChIKey: NOZMIGMIAJRIDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.61, ALogP 5.87, HBA 7, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2-c2ccc(C)cc2)sc2c1CCCC2
InChIKey: AUUOKZGVLJVWKP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.7, ALogP 7.54, HBA 7, HBD 2, PSA 80.32, QED 0.24
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(OC)cc3)nc2-c2ccc(C)cc2)sc2c1CCCC2
InChIKey: IARLXKSRRREKCI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 547.7, ALogP 7.24, HBA 8, HBD 2, PSA 89.55, QED 0.23
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccccc3)nc2-c2ccc(C)cc2)sc2c1CCCC2
InChIKey: DRBVIQVDWIPGLR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 517.68, ALogP 7.23, HBA 7, HBD 2, PSA 80.32, QED 0.25
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2N(C)C)sc2c1CCCC2
InChIKey: UPSIRQTVGYTHEF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 484.65, ALogP 5.63, HBA 8, HBD 2, PSA 83.56, QED 0.42
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(NOC(C)=O)nc2N(C)C)sc2c1CCCC2
InChIKey: KTCOEYUYZKSGIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 452.56, ALogP 3.47, HBA 10, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): CN(C)c1nc(Nc2ccccc2)sc1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: FCTOTFLVHVXGMI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.57, ALogP 5.02, HBA 7, HBD 2, PSA 81.05, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc(N(C)C)c(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1
InChIKey: HNJQGTQYLKHULB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.59, ALogP 5.33, HBA 7, HBD 2, PSA 81.05, QED 0.56
Compound (SMILES): Cc1ccc(Nc2nc(N(C)C)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)s2)cc1
InChIKey: MEMQHGHFQKPZOS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.61, ALogP 4.55, HBA 7, HBD 3, PSA 100.35, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(Nc3ccccc3)sc2C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: LNDGSFJHLKTPJU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 488.64, ALogP 6.15, HBA 6, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(C)cc3)c(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1
InChIKey: GJFKAFOYEBYJPS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.65, ALogP 7.23, HBA 6, HBD 2, PSA 77.81, QED 0.31
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C)cc3)c(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1
InChIKey: BYGFFIKKTIKOJU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.65, ALogP 6.94, HBA 7, HBD 2, PSA 87.04, QED 0.3
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C)cc3)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)s2)cc1
InChIKey: SWPZWSZSXBPZBB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.66, ALogP 6.16, HBA 7, HBD 3, PSA 106.34, QED 0.27
Compound (SMILES): Cc1ccc(Nc2nc(C)c(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1
InChIKey: RDCBVRBAGNXMMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 408.55, ALogP 5.57, HBA 6, HBD 2, PSA 77.81, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(OC)cc3)nc2N(C)C)sc(C(=O)OC)c1C
InChIKey: AOKQKJLVGCXOFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 518.62, ALogP 4.55, HBA 11, HBD 2, PSA 119.09, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2C)sc(C(=O)OC)c1C
InChIKey: ZBWOLBZUALFVNT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.58, ALogP 5.09, HBA 9, HBD 2, PSA 106.62, QED 0.46
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2N(C)C)sc(C(=O)OC)c1C
InChIKey: FCBHDSLDRNWTJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 502.62, ALogP 4.85, HBA 10, HBD 2, PSA 109.86, QED 0.42
Compound (SMILES): Cc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)cc2)cc1
InChIKey: FTJGKCRCBGQPIG-ACRUOGEOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) expressed in cell membranes incubated for 1 hr by liquid scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 377.51, ALogP 4.68, HBA 3, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: WLNOCUMXGFHYHB-FIKGOQFSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 355.48, ALogP 4.06, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: GXJPLTPOMVKXAT-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.51, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)Cc2ccccc2)cc1
InChIKey: WKYNMPQSWSISJD-LFABVHOISA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 355.48, ALogP 3.89, HBA 3, HBD 2, PSA 58.56, QED 0.68