lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1
InChIKey: VSLWUPHHCFQTDB-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 2.94, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ZTPOWDSDKMQVBU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.41, ALogP 3.65, HBA 5, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Selectivity interaction (PDE panel (enzymatic activity assay)) EUB0000751a PDE6A
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-AJTFRIOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Displacement of [125I]SS-28 from mouse SSTR3 transfected in CHO cells after 60 to 90 mins
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEZ4
Assay: Inhibition of MLL3 using core histone as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: WCKDYPHUXUBMEB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L using core histone as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: BAVPIUIORBFWSR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L using core histone as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.65, ALogP 3.67, HBA 7, HBD 2, PSA 99.15, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: NDBQYPUELRHJBZ-OCCSQVGLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 2.38, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: YDXZLBYHXZOWOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H] ZM241385 from rat adenosine A2A receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 386.48, ALogP 5.14, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): CCN1CCC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: GVFQHBBRWBJGNU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of M-CSF-induced FK506 -fussed CSF1R phosphorylation expressed in HEK293 cells after 2 hrs by sandwich ELISA
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 506.61, ALogP 5.13, HBA 7, HBD 3, PSA 121.62, QED 0.41
Compound (SMILES): N=C(Nc1ccc2c(c1)CCN2C1CCNCC1)c1cccs1
InChIKey: BLZNLOLTHDUEOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant ERG expressed in HEK293 cells after 5 to 10 mins by conventional whole-cell patch clamp assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5HT7 receptor expressed in HEK-CNG cells assessed as effect on cAMP production by fluorescence based assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ZTPOWDSDKMQVBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.41, ALogP 3.65, HBA 5, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Selectivity interaction (PDE panel (enzymatic activity assay)) EUB0000751a PDE7A
Measurement: Ki > 11200 nM (pChEMBL 4.951000213623047)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-AJTFRIOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O14686
Assay: Inhibition of MLL2 using core histone as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: WCKDYPHUXUBMEB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Mus musculus
UniProt: O88509
Assay: Inhibition of mouse DNMT3b1 using lambda DNA as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: BAVPIUIORBFWSR-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Mus musculus
UniProt: O88509
Assay: Inhibition of mouse DNMT3b1 using lambda DNA as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.65, ALogP 3.67, HBA 7, HBD 2, PSA 99.15, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: NDBQYPUELRHJBZ-OCCSQVGLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 325.37, ALogP 2.38, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: YDXZLBYHXZOWOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H] ZM241385 from human adenosine A2A receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.48, ALogP 5.14, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7A receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): CCN1CCC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: GVFQHBBRWBJGNU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse M-NFS-60 cells assessed as inhibition of cell proliferation after 72 hrs by Celltiter-Blue assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 506.61, ALogP 5.13, HBA 7, HBD 3, PSA 121.62, QED 0.41
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Partial agonist activity at human 5HT1B receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ZTPOWDSDKMQVBU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of CRTH2 receptor-mediated chemotaxis in human basophils
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 441.41, ALogP 3.65, HBA 5, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Selectivity interaction (PDE panel (enzymatic activity assay)) EUB0000751a PDE8A
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-AJTFRIOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-28 from human SSTR3 transfected in CHO cells after 60 to 90 mins
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 using core histone as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: WCKDYPHUXUBMEB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3a using lambda DNA as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: BAVPIUIORBFWSR-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3a using lambda DNA as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.65, ALogP 3.67, HBA 7, HBD 2, PSA 99.15, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: NDBQYPUELRHJBZ-OCCSQVGLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 325.37, ALogP 2.38, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: YDXZLBYHXZOWOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H] DPCPX from rat adenosine A1 receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 386.48, ALogP 5.14, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from recombinant human alpha1B adrenergic receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): CCN1CCC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: GVFQHBBRWBJGNU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 506.61, ALogP 5.13, HBA 7, HBD 3, PSA 121.62, QED 0.41
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3A receptor expressed in xenopus oocytes by electrophysiological method
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ZTPOWDSDKMQVBU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.41, ALogP 3.65, HBA 5, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Selectivity interaction (PDE panel (enzymatic activity assay)) EUB0000751a PDE9A
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-AJTFRIOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: BAVPIUIORBFWSR-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 using polydi-dc as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.65, ALogP 3.67, HBA 7, HBD 2, PSA 99.15, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: NDBQYPUELRHJBZ-OCCSQVGLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 325.37, ALogP 2.38, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: YDXZLBYHXZOWOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H] DPCPX from mouse adenosine A1 receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 386.48, ALogP 5.14, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-prazosin from recombinant human alpha1D adrenergic receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): CCN1CCC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: GVFQHBBRWBJGNU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 expressed in HEK-293 cells after 1 hr
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 506.61, ALogP 5.13, HBA 7, HBD 3, PSA 121.62, QED 0.41
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Antagonist activity at rat 5HT3A receptor expressed in xenopus oocytes assessed as inhibition of 5HT-induced effect by electrophysiological method
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000751a TMEM97
Measurement: Ki = 3350.43 nM (pChEMBL 5.46999979019165)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L using core histone as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: NDBQYPUELRHJBZ-OCCSQVGLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.37, ALogP 2.38, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: YDXZLBYHXZOWOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 386.48, ALogP 5.14, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3902 nM (pChEMBL 5.409999847412109)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor expressed in xenopus oocytes assessed as inhibition of 5HT-induced effect by electrophysiological method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Selectivity interaction (Enzyme panel (Eurofins-Panlabs enzyme assay)) EUB0000751a SLC28A2
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Mus musculus
UniProt: O88509
Assay: Inhibition of mouse DNMT3b1 using lambda DNA as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: YDXZLBYHXZOWOC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human M5 receptor by radioligand binding assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 386.48, ALogP 5.14, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A2 assessed as inhibition of cAMP hydrolysis by fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3a using lambda DNA as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: YDXZLBYHXZOWOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5-HT2A receptor by radioligand binding assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 386.48, ALogP 5.14, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Biochemical assay (PDE10A)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 using polydi-dc as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: YDXZLBYHXZOWOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5-HT2C receptor by radioligand binding assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.48, ALogP 5.14, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Win35428 from human DAT expressed in stable HEK cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using dibenzylfluorescein after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Cell assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo assay (Promega, cell proliferation assay in LNCaP cell line)) EUB0000215b EZH2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in stable HEK cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Biochemical assay (PDE6A)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Affinity On-target Cellular interaction (Immunofluorescence (inhibition of H3K27 methylation in HCC1806 cells)) EUB0000215b EZH2
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]-Iodo-aminopotentidine from human histamine H2 receptor expressed in stable HEK cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT-mediated [3H]DA in rat synaptosomes by scintillation counting
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Biochemical assay (PDE1A)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Selectivity interaction (Receptors and enzyme panel (internal screening at GSK)) EUB0000215b ADRA1B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK Flp-In cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells assessed as [35S]GTPgammaS binding
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Biochemical assay (PDE2A)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Selectivity interaction (Methyltransferase panel (HotSpot screen, Reaction Biology, radioisotope-based filter binding assays)) EUB0000215b EZH1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from KOR (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity to rat 5HT3A receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Biochemical assay (PDE3A)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human BXD-1425EPN cells assessed as reduction in cell viability incubated for 120 hrs by MTT assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-QNB/[3H]-NMS from human muscarinic M4 receptor expressed in stable CHO cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2279 nM (pChEMBL 5.639999866485596)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as inhibition of [3H]5HT uptake
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-RAF
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Biochemical assay (PDE4A)
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human DKFZ-EP1 cells assessed as reduction in cell viability incubated for 120 hrs by MTT assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-QNB/[3H]-NMS from human muscarinic M5 receptor expressed in stable CHO cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2297 nM (pChEMBL 5.639999866485596)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type human BRAF (445 to 726) expressed in Sf9 insect cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Biochemical assay (PDE5A)
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human EPN1 cells assessed as reduction in cell viability incubated for 120 hrs by MTT assay
Measurement: IC50 >= 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in HUVEC assessed as reduction of VGF-stimulated cell proliferation after 5 days
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Biochemical assay (PDE7A)
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human EPN8 cells assessed as reduction in cell viability incubated for 120 hrs by MTT assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34