lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCc1ccc2c(c1)OCCc1sc(-c3ncnn3C(C)C)nc1-2
InChIKey: PJYQDCJAVFXLCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 383.48, ALogP 3.22, HBA 7, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(CNCCO)ccc1-2
InChIKey: XIKOLQVYYSWTKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 385.49, ALogP 2.67, HBA 8, HBD 2, PSA 85.09, QED 0.63
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CNC3)ccc1-2
InChIKey: UYNXWBXISXVSIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 367.48, ALogP 3.27, HBA 7, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCNC3)ccc1-2
InChIKey: JJUMGKJXPWZXAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 381.51, ALogP 3.66, HBA 7, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCCN3)ccc1-2
InChIKey: SSALYFTWJFAWDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 381.51, ALogP 4.01, HBA 7, HBD 1, PSA 64.86, QED 0.74
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCNCC3)ccc1-2
InChIKey: XHMVOBSFHGIYQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 395.53, ALogP 4.05, HBA 7, HBD 1, PSA 64.86, QED 0.72
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2
InChIKey: WLKYZGMFQZHXRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 378.46, ALogP 3.97, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ncc[nH]3)ccc1-2
InChIKey: DYIDODGTFZZZOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 378.46, ALogP 3.97, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cn(C)cn3)ccc1-2
InChIKey: QXEBUDGMCKMQGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 392.49, ALogP 3.98, HBA 8, HBD 0, PSA 70.65, QED 0.53
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ccc[nH]c3=O)ccc1-2
InChIKey: FCNPPPJJIYEWFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 405.48, ALogP 3.94, HBA 7, HBD 1, PSA 85.69, QED 0.56
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ccc(N)nc3)ccc1-2
InChIKey: YHJVHNRIYHRCFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 404.5, ALogP 4.23, HBA 8, HBD 1, PSA 91.74, QED 0.55
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(CCO)C3)ccc1-2
InChIKey: XOKHAAVSFBDBPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 411.53, ALogP 2.98, HBA 8, HBD 1, PSA 76.3, QED 0.7
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C[C@H](O)CO)C3)ccc1-2
InChIKey: KHRLMIWRORQPPP-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 441.56, ALogP 2.34, HBA 9, HBD 2, PSA 96.53, QED 0.61
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(CC(C)(C)O)C3)ccc1-2
InChIKey: SQQJAMPVROVWMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 439.59, ALogP 3.75, HBA 8, HBD 1, PSA 76.3, QED 0.65
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(=O)CO)C3)ccc1-2
InChIKey: VSWRDKQCEURVSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 425.51, ALogP 2.5, HBA 8, HBD 1, PSA 93.37, QED 0.69
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(=O)C(C)(C)N)C3)ccc1-2
InChIKey: WMLSPOGDBZDOMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 452.58, ALogP 3.25, HBA 8, HBD 1, PSA 99.16, QED 0.65
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(C)(C)C(N)=O)C3)ccc1-2
InChIKey: URJZVCLYZAHDRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 452.58, ALogP 3.25, HBA 8, HBD 1, PSA 99.16, QED 0.64
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@@H](c1cccc(Br)c1)O3
InChIKey: HHYQZGIHLQZUAH-DIFFPNOSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 391.22, ALogP 3.91, HBA 4, HBD 1, PSA 64.99, QED 0.86
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N1CCc3cccc(c31)C(=O)N2C
InChIKey: UWHQAHZPBAISBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infected Sf21 cells co-expressing HA-tagged human MEK5-DD using ARKKRRHPSGPPTA peptide as substrate incubated for 20 mins in presence of [gamma-32P]-ATP by radiochemical assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 582.71, ALogP 3.37, HBA 9, HBD 1, PSA 97.38, QED 0.49
Compound (SMILES): CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIKey: XVBGRTMNFNMINE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human N-terminal hexaHis-tagged BRD4 expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 638.82, ALogP 5.14, HBA 9, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CCO)c3)ccc1-2
InChIKey: YZIQNVDBRMRXLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 422.51, ALogP 3.44, HBA 9, HBD 1, PSA 90.88, QED 0.53
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CC(C)(C)O)c3)ccc1-2
InChIKey: XJCBJODXECFWKL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 450.57, ALogP 4.22, HBA 9, HBD 1, PSA 90.88, QED 0.49
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CS(C)(=O)=O)c3)ccc1-2
InChIKey: XAGKIEPLWNBTMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 470.58, ALogP 3.45, HBA 10, HBD 0, PSA 104.79, QED 0.44
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CCN)c3)ccc1-2
InChIKey: SAQOOZKFNVGTOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 421.53, ALogP 3.41, HBA 9, HBD 1, PSA 96.67, QED 0.53
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(C(C)(C)C(N)=O)c3)ccc1-2
InChIKey: KVIPUOUWTGQOGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 463.57, ALogP 3.67, HBA 9, HBD 1, PSA 113.74, QED 0.48
Compound (SMILES): Cc1nc(-c2nc3c(s2)CCOc2cc(-c4cnn(CCO)c4)ccc2-3)n(C(C)C)n1
InChIKey: FMHBWTDRUBUIMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 436.54, ALogP 3.75, HBA 9, HBD 1, PSA 90.88, QED 0.51
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4CC(F)(F)F)nc2-3)cn1
InChIKey: VRJUJTMBOARYOG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 490.51, ALogP 4.2, HBA 9, HBD 1, PSA 90.88, QED 0.45
Compound (SMILES): CC(C)n1nc(N)nc1-c1nc2c(s1)CCOc1cc(-c3cnn(CC(C)(C)O)c3)ccc1-2
InChIKey: GVJDMMGOEYUPOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 465.58, ALogP 3.8, HBA 10, HBD 2, PSA 116.9, QED 0.46
Compound (SMILES): CC(C)n1c(-c2nc3c(s2)CCOc2cc(-c4cnn(CC(C)(C)O)c4)ccc2-3)n[nH]c1=O
InChIKey: ZCIKTYHGDNOCCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 466.57, ALogP 3.51, HBA 9, HBD 2, PSA 110.85, QED 0.47
Compound (SMILES): CC(C)n1nc(N)nc1-c1nc2c(s1)CCOc1cc(-c3cnn(CCO)c3)ccc1-2
InChIKey: JYBBRWIADLMZMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 437.53, ALogP 3.02, HBA 10, HBD 2, PSA 116.9, QED 0.49
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: IDKAKZRYYDCJDU-HBMMIIHUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 562.51, ALogP 5.3, HBA 4, HBD 4, PSA 90.46, QED 0.41
Compound (SMILES): O=C1Cc2cccc(Cl)c2N1
InChIKey: FPDLUAACCNVSQA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 167.59, ALogP 1.83, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C1Cc2cc(Cl)ccc2N1
InChIKey: WWJLCYHYLZZXBE-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 167.59, ALogP 1.83, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C1Cc2ccc(Br)cc2N1
InChIKey: JARRYVQFBQVOBE-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 212.05, ALogP 1.94, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)N5CCC(Oc6no[n+]([O-])c6S(=O)(=O)c6ccccc6)CC5)CC4)cc3OC)ncc2Cl)c1
InChIKey: UYDDASUEYNUOFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 846.32, ALogP 4.45, HBA 15, HBD 2, PSA 208.5, QED 0.12
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)NCC(C)Oc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: GZIPQVGZKJOSHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 820.28, ALogP 3.96, HBA 15, HBD 3, PSA 217.29, QED 0.09
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: ANVSBKWSKKMDIN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 807.24, ALogP 4, HBA 16, HBD 2, PSA 214.49, QED 0.06
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: IQPRWACFMCVAAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 821.27, ALogP 4.39, HBA 16, HBD 2, PSA 214.49, QED 0.06
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: CKOIOGZBUCBMQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 835.3, ALogP 4.78, HBA 16, HBD 2, PSA 214.49, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCC#CCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: PBRVAQVSLKUOCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 831.26, ALogP 4, HBA 16, HBD 2, PSA 214.49, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCOCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: HHQCBJOVBHTNID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 851.3, ALogP 4.01, HBA 17, HBD 2, PSA 223.72, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: BVFJPTPBIZMCEM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 863.35, ALogP 5.56, HBA 16, HBD 2, PSA 214.49, QED 0.04
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)NCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: MIFIGADYRUJHHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 806.26, ALogP 3.57, HBA 15, HBD 3, PSA 217.29, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)NCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: VQMLDWHHSUYPIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 820.29, ALogP 3.96, HBA 15, HBD 3, PSA 217.29, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)N5CCN(CCOc6no[n+]([O-])c6S(=O)(=O)c6ccccc6)CC5)CC4)cc3OC)ncc2Cl)c1
InChIKey: KYAXDNMYCYBVHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 875.36, ALogP 3.6, HBA 16, HBD 2, PSA 211.74, QED 0.11
Compound (SMILES): O=C(NO)c1cccc(C(=O)NCCc2ccccc2)c1
InChIKey: FIHKWEQJEDRIFS-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 284.31, ALogP 1.78, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1cccc(C(=O)NCCc2cccnc2)c1
InChIKey: AJBSMEZQBMAOOG-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 285.3, ALogP 1.17, HBA 4, HBD 3, PSA 91.32, QED 0.57
Compound (SMILES): O=C(NO)c1cccc(C(=O)NCc2ccccc2)c1
InChIKey: UXPIKCPUSKMEIH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 270.29, ALogP 1.74, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(NO)c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: NXHPVXNYPQJIOB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 256.26, ALogP 2.06, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): CNC(=O)c1cccc(C(=O)NO)c1
InChIKey: OTVCGIWBAYNHOW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 194.19, ALogP 0.17, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): Cc1cccc(C(=O)NO)c1
InChIKey: HMIQPPRQWABYPJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 151.16, ALogP 1.11, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=C(NO)c1cccc(CNc2ccccc2)c1
InChIKey: VDWLMDMXGUDBPR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 242.28, ALogP 2.42, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)NO)c1)Nc1ccccc1
InChIKey: XEHCHKBXLKRMMJ-MDZDMXLPSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 282.3, ALogP 2.46, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Cl)cc1
InChIKey: SITVIGRZUIUBEV-LBPRGKRZSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30532
Assay: Antagonist activity at (alpha4beta2)2alpha5 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 253.73, ALogP 2.59, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Cl)nc1
InChIKey: BGFXQHQMJCEQEA-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed in human SH-SY5Y cells after 120 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 254.72, ALogP 1.99, HBA 4, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1cnc2ccccc2c1
InChIKey: TYTHSTLCRVNEAN-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed in human SH-SY5Y cells after 120 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 97300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 270.33, ALogP 2.49, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: CSWXXYOKFXHTOD-SFHVURJKSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30532
Assay: Antagonist activity at (alpha4beta2)2alpha5 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 325.41, ALogP 3.52, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)nc1
InChIKey: PKQIBCQLDRUHEO-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed in human SH-SY5Y cells after 120 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 326.4, ALogP 2.91, HBA 5, HBD 0, PSA 51.66, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccccc1
InChIKey: PXVQMUATEFMGFD-LBPRGKRZSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30532
Assay: Antagonist activity at (alpha4beta2)2alpha5 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 219.28, ALogP 1.94, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1cccc(N)c1
InChIKey: LPUSMQXNPXCRTA-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at (alpha4beta2)2beta2 nAChR (unknown origin) expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced current after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 234.3, ALogP 1.52, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CN1CCC[C@H]1COC(=O)c1ccc(Br)cc1
InChIKey: SFSMPEDWDOLQDX-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed in human SH-SY5Y cells after 120 mins by liquid scintillation spectrometric analysis
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 298.18, ALogP 2.7, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CSC#N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: AZPUAKGNQXURGA-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin)
Measurement: EC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 489.55, ALogP 3.19, HBA 10, HBD 0, PSA 132.9, QED 0.34
Compound (SMILES): COC(=O)CC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ICJYWRXMAGHSJZ-BNSSAQQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in human HEK293 cells assessed as stimulation of Galphai signaling by cAMP assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 490.51, ALogP 2.54, HBA 10, HBD 0, PSA 135.41, QED 0.34
Compound (SMILES): CCOC(=O)CC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NSQSBDZVBDVMKE-KRPMOIONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in human HEK293 cells assessed as stimulation of Galphai signaling by cAMP assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 504.53, ALogP 2.93, HBA 10, HBD 0, PSA 135.41, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CC(=O)OC(C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JXVXRLSOUPSFOD-CRLUQUNESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin)
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 532.59, ALogP 3.71, HBA 10, HBD 0, PSA 135.41, QED 0.31
Compound (SMILES): COC(=O)CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: FMHKFGZUARMVGD-KRPMOIONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in human HEK293 cells assessed as stimulation of Galphai signaling by cAMP assay
Measurement: EC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 504.53, ALogP 2.93, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): CCOC(=O)CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: RYHFBDJDFMAVMK-HYVGBNOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin)
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 518.56, ALogP 3.32, HBA 10, HBD 0, PSA 135.41, QED 0.39
Compound (SMILES): COC(=O)CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: GJIPUOVMCCRVJQ-HYVGBNOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin)
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 518.56, ALogP 3.32, HBA 10, HBD 0, PSA 135.41, QED 0.39
Compound (SMILES): COC(=O)CCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: MVBJMVPGYUGBPI-GACSAELKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin)
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 532.59, ALogP 3.71, HBA 10, HBD 0, PSA 135.41, QED 0.28
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CCC(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GDKYEAHWIITRPH-BNSSAQQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin)
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 490.51, ALogP 2.85, HBA 9, HBD 1, PSA 146.41, QED 0.47
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)CCCC(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SKIZPFOCPADVDR-KRPMOIONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin)
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 504.53, ALogP 3.24, HBA 9, HBD 1, PSA 146.41, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C\C(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JFMFGZDUZDDLHF-TUYRNBNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.49, ALogP 2.62, HBA 9, HBD 1, PSA 146.41, QED 0.37
Compound (SMILES): COC(=O)/C=C/C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WBQBXUZFNGSCON-BJNOWMNCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in human HEK293 cells assessed as stimulation of Galphai signaling by cAMP assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 502.52, ALogP 2.71, HBA 10, HBD 0, PSA 135.41, QED 0.34
Compound (SMILES): CCOC(=O)/C=C/C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CTSSWDVKQDLESR-QUIMUEFNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin)
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 516.54, ALogP 3.1, HBA 10, HBD 0, PSA 135.41, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2C(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: WRHDOVTVRPQHTD-RYLIGVMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin)
Measurement: Ki = 2291 nM (pChEMBL 5.639999866485596)
Descriptors: MW 538.55, ALogP 3.99, HBA 9, HBD 1, PSA 146.41, QED 0.44
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](N)CC2)c2nc(-c3ccc(Cl)cc3)cn12
InChIKey: DIVVQJIIRBQSMU-HDJSIYSDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.87, ALogP 2.83, HBA 6, HBD 3, PSA 111.33, QED 0.64
Compound (SMILES): Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12
InChIKey: PPOQMSJVMJCEAI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.28, ALogP 3.64, HBA 1, HBD 1, PSA 32.86, QED 0.71
Compound (SMILES): N[C@@]1(C(=O)O)CC(=O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: XHBZYLUDOIQPFQ-RGDLXGNYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 199.16, ALogP -1.31, HBA 4, HBD 3, PSA 117.69, QED 0.51
Compound (SMILES): C=C1C[C@@](N)(C(=O)O)[C@H]2[C@@H]1[C@@H]2C(=O)O
InChIKey: OOLBYBOPYDRLHD-JXBXBTJBSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay
Measurement: EC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 197.19, ALogP -0.32, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: XMDLTKGXRPVDSY-RTHBWCHNSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: XMDLTKGXRPVDSY-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): [N-]=[N+]=N[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: OBUIZKQQNAWVEW-RTHBWCHNSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 226.19, ALogP -0.2, HBA 4, HBD 3, PSA 149.38, QED 0.35
Compound (SMILES): [N-]=[N+]=N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: OBUIZKQQNAWVEW-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay
Measurement: EC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 226.19, ALogP -0.2, HBA 4, HBD 3, PSA 149.38, QED 0.35
Compound (SMILES): N[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BIHSLTSGYFDSHV-RTHBWCHNSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay
Measurement: EC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 200.19, ALogP -1.55, HBA 4, HBD 4, PSA 126.64, QED 0.43
Compound (SMILES): N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: BIHSLTSGYFDSHV-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay
Measurement: EC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 200.19, ALogP -1.55, HBA 4, HBD 4, PSA 126.64, QED 0.43
Compound (SMILES): CC(=O)N[C@@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: APZIMAYYQKOWFP-OCHAIDQKSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 assessed as inhibition of forskolin-stimulated cAMP production after 20 mins by HTRF assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 242.23, ALogP -1.38, HBA 4, HBD 4, PSA 129.72, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1C[C@@](N)(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]21
InChIKey: APZIMAYYQKOWFP-ONZQZHTRSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 242.23, ALogP -1.38, HBA 4, HBD 4, PSA 129.72, QED 0.48
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](Sc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: QMTVYANBFIIHRR-SEKJGCFDSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 assessed as inhibition of forskolin-stimulated cAMP production after 20 mins by HTRF assay
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.34, ALogP 1.28, HBA 4, HBD 3, PSA 100.62, QED 0.77
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](Sc2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: QMTVYANBFIIHRR-VITBEWHZSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 assessed as inhibition of forskolin-stimulated cAMP production after 20 mins by HTRF assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 293.34, ALogP 1.28, HBA 4, HBD 3, PSA 100.62, QED 0.77
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H](F)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: WLYANNSIDDXEGE-RTHBWCHNSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)N[C@H](CCCBr)B(O)O
InChIKey: AKGOAAVLALZKCN-JSLVBRCRSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of PSA (unknown origin) in RPMI in presence of 1% fetal bovine serum
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 784.56
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3c(Cl)cccc3Cl)cc12
InChIKey: PKMVYECLFMXUSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 527.5, ALogP 6.36, HBA 5, HBD 1, PSA 68.4, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccco3)cc12
InChIKey: BSCFQWLVUOTQPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 396.49, ALogP 4.01, HBA 6, HBD 1, PSA 81.54, QED 0.61
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccco3)cc12
InChIKey: BOQLWDKHJXEOTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 7.23 nM (pChEMBL 8.140000343322754)
Descriptors: MW 410.52, ALogP 4.4, HBA 6, HBD 1, PSA 81.54, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccco3)cc12
InChIKey: HBXGMYPLVUUOLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 448.57, ALogP 4.64, HBA 6, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): O=C1C(=O)N(CCOc2ccccc2)c2ccc(OC(F)(F)F)cc21
InChIKey: LSQVHDRSPDDZCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Positive allosteric modulation of rat muscarinic M2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.28, ALogP 3.19, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIKey: GRDNLKHOGQRLIU-SANMLTNESA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of integrin alphaLbeta2 (unknown origin) binding to VCAM-1 in human 8866 cells after 30 mins by fibronectin mediated cell adhesion assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 638.72, ALogP 3.99, HBA 9, HBD 2, PSA 145.27, QED 0.26
Compound (SMILES): COc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC)cc3)N2C[C@@H](O)CO)cc1
InChIKey: ZUFHEOXKGIZZGE-TZRRMPRUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction of [3H]dopamine uptake preincubated for 5 mins followed by [3H]dopamine addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)o1
InChIKey: LMPCWHWIGICQCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 321.4, ALogP 4.43, HBA 5, HBD 1, PSA 64.94, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)c1ccccc1Sc1ccc(Cl)cc1
InChIKey: UNOFGQWDNLJPIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor after 30 mins by scintillation counting analysis
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.91, ALogP 4.99, HBA 4, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCN(CC)CCOC(=O)C(O)(c1cccs1)C1CCCCC1
InChIKey: IEENUMOCDKBVGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 339.5, ALogP 3.4, HBA 5, HBD 1, PSA 49.77, QED 0.74