lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 2 to 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: Ki = 209.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 499.51, ALogP 4.77, HBA 8, HBD 4, PSA 130.16, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIKey: DNVFTXQYIYFQBW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 656.62, ALogP 6.61, HBA 8, HBD 2, PSA 112.16, QED 0.14
Compound (SMILES): Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12
InChIKey: RSIWALKZYXPAGW-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in basophil derived from B-cell malignant patient
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 421.46, ALogP 3.71, HBA 8, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1
InChIKey: UOKYCGVSKJAHTC-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse B cells assessed as inhibition of antiIgM-induced Akt phosphorylation at ser 473 residue preincubated for 45 mins followed by antiIgM stimulation and measured after 15 mins by immunostaining based flow cytometry analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 373.4, ALogP 3.58, HBA 7, HBD 2, PSA 105.44, QED 0.57
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
InChIKey: MGSYURQJRSJRFB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 413.87, ALogP 2.03, HBA 9, HBD 1, PSA 104.79, QED 0.54
Compound (SMILES): Cc1nc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1
InChIKey: ZYQKMYRXVHUATB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.9, ALogP 2.33, HBA 9, HBD 1, PSA 104.79, QED 0.53
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
InChIKey: AKJBLKUZXRMECW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding affinity to Aurora B kinase
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 456.38, ALogP 4.3, HBA 6, HBD 1, PSA 65.87, QED 0.5
Compound (SMILES): CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1
InChIKey: SYRVEVZSXHRXIX-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Luminescent based enzymatic assay (CTSL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.56, ALogP 1.72, HBA 5, HBD 2, PSA 97.7, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CO)c3cccccc2-3)CC1
InChIKey: NUTCIQIPIDPFOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 362.47, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN(C)C)c3cccccc2-3)CC1
InChIKey: HRHSURDPAJFNRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.54, ALogP 4.18, HBA 4, HBD 0, PSA 18.95, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCCCC3)c3cccccc2-3)CC1
InChIKey: IOFOPIMDJBEBFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.61, ALogP 5.11, HBA 4, HBD 0, PSA 18.95, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCOCC3)c3cccccc2-3)CC1
InChIKey: RMDQSWIVOHIFNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 431.58, ALogP 3.95, HBA 5, HBD 0, PSA 28.18, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(C)CC3)c3cccccc2-3)CC1
InChIKey: PLYQWXWXIUOYQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.62, ALogP 3.87, HBA 5, HBD 0, PSA 22.19, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1
InChIKey: HVGNYVOUQOKFLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 536.72, ALogP 5.45, HBA 6, HBD 0, PSA 31.42, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)c3cccccc2-3)CC1
InChIKey: VDCBDIRJDJYCIZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.14, ALogP 6.1, HBA 5, HBD 0, PSA 22.19, QED 0.28
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: ZDQJNYLFGPXANH-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-PLH*SpT from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: IC50 = 348.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccn2)cs1
InChIKey: BOUYMYAAZCWWFQ-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 127.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: SQOXYOBZJLLXKB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 185.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 494.57, ALogP 4.02, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: RMZZHWOSLFWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Inhibition of human CPT2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.92, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: SPZKHICEEDMLAD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Inhibition of human CPT2
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 486.93, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
InChIKey: GJFCSAPFHAXMSF-UXBLZVDNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of Nano-Luc fused JNK1 (unknown origin) expressed in HEK293T cells pretreated for 3 hrs followed by K5-tarcer addition and measured after 1 hr by NanoBRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged wild-type EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 499.51, ALogP 4.77, HBA 8, HBD 4, PSA 130.16, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIKey: DNVFTXQYIYFQBW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 656.62, ALogP 6.61, HBA 8, HBD 2, PSA 112.16, QED 0.14
Compound (SMILES): Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12
InChIKey: RSIWALKZYXPAGW-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 421.46, ALogP 3.71, HBA 8, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1
InChIKey: UOKYCGVSKJAHTC-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3kdelta in anti-IgD-induced human whole blood cells assessed as reduction in CD69 expression measured after 6 hrs by immunostaining based flow cytometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.4, ALogP 3.58, HBA 7, HBD 2, PSA 105.44, QED 0.57
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
InChIKey: MGSYURQJRSJRFB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human Aurora A kinase expressed in baculovirus system
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.87, ALogP 2.03, HBA 9, HBD 1, PSA 104.79, QED 0.54
Compound (SMILES): Cc1nc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1
InChIKey: ZYQKMYRXVHUATB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.9, ALogP 2.33, HBA 9, HBD 1, PSA 104.79, QED 0.53
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
InChIKey: AKJBLKUZXRMECW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 N841I mutant
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.38, ALogP 4.3, HBA 6, HBD 1, PSA 65.87, QED 0.5
Compound (SMILES): CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1
InChIKey: SYRVEVZSXHRXIX-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Luminescent based enzymatic assay (CTSB)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.56, ALogP 1.72, HBA 5, HBD 2, PSA 97.7, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CO)c3cccccc2-3)CC1
InChIKey: NUTCIQIPIDPFOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.47, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN(C)C)c3cccccc2-3)CC1
InChIKey: HRHSURDPAJFNRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.54, ALogP 4.18, HBA 4, HBD 0, PSA 18.95, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCCCC3)c3cccccc2-3)CC1
InChIKey: IOFOPIMDJBEBFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 429.61, ALogP 5.11, HBA 4, HBD 0, PSA 18.95, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCOCC3)c3cccccc2-3)CC1
InChIKey: RMDQSWIVOHIFNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.58, ALogP 3.95, HBA 5, HBD 0, PSA 28.18, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(C)CC3)c3cccccc2-3)CC1
InChIKey: PLYQWXWXIUOYQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444.62, ALogP 3.87, HBA 5, HBD 0, PSA 22.19, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1
InChIKey: HVGNYVOUQOKFLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.72, ALogP 5.45, HBA 6, HBD 0, PSA 31.42, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)c3cccccc2-3)CC1
InChIKey: VDCBDIRJDJYCIZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 541.14, ALogP 6.1, HBA 5, HBD 0, PSA 22.19, QED 0.28
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: ZDQJNYLFGPXANH-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-FDPPLHSpTA from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta
Measurement: IC50 = 375.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccn2)cs1
InChIKey: BOUYMYAAZCWWFQ-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: SQOXYOBZJLLXKB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 158.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.57, ALogP 4.02, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: RMZZHWOSLFWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Maximal inhibition of rat CPT1A
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.92, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: SPZKHICEEDMLAD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Maximal inhibition of rat CPT1A
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 486.93, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
InChIKey: GJFCSAPFHAXMSF-UXBLZVDNSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of Nano-Luc fused JNK2 (unknown origin) expressed in HEK293T cells pretreated for 3 hrs followed by K5-tarcer addition and measured after 1 hr by NanoBRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 499.51, ALogP 4.77, HBA 8, HBD 4, PSA 130.16, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIKey: DNVFTXQYIYFQBW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 656.62, ALogP 6.61, HBA 8, HBD 2, PSA 112.16, QED 0.14
Compound (SMILES): Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12
InChIKey: RSIWALKZYXPAGW-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length recombinant N-terminal His-tagged PI3Kbeta/p85alpha expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 3751 nM (pChEMBL 5.429999828338623)
Descriptors: MW 421.46, ALogP 3.71, HBA 8, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1
InChIKey: UOKYCGVSKJAHTC-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3kdelta in anti-IgD-induced human whole blood cells assessed as reduction in Akt phosphorylation at ser 473 residue pretreated with compound for 60 mins followed by anti-IgD stimulation measured after 7 mins by Alexa fluor 488 staining based flow cytometry analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 373.4, ALogP 3.58, HBA 7, HBD 2, PSA 105.44, QED 0.57
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
InChIKey: AKJBLKUZXRMECW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835Y mutant
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.38, ALogP 4.3, HBA 6, HBD 1, PSA 65.87, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CO)c3cccccc2-3)CC1
InChIKey: NUTCIQIPIDPFOT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.47, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN(C)C)c3cccccc2-3)CC1
InChIKey: HRHSURDPAJFNRA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 389.54, ALogP 4.18, HBA 4, HBD 0, PSA 18.95, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCCCC3)c3cccccc2-3)CC1
InChIKey: IOFOPIMDJBEBFZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 429.61, ALogP 5.11, HBA 4, HBD 0, PSA 18.95, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCOCC3)c3cccccc2-3)CC1
InChIKey: RMDQSWIVOHIFNT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.58, ALogP 3.95, HBA 5, HBD 0, PSA 28.18, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(C)CC3)c3cccccc2-3)CC1
InChIKey: PLYQWXWXIUOYQJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 444.62, ALogP 3.87, HBA 5, HBD 0, PSA 22.19, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1
InChIKey: HVGNYVOUQOKFLU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 536.72, ALogP 5.45, HBA 6, HBD 0, PSA 31.42, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)c3cccccc2-3)CC1
InChIKey: VDCBDIRJDJYCIZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 541.14, ALogP 6.1, HBA 5, HBD 0, PSA 22.19, QED 0.28
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: ZDQJNYLFGPXANH-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Competitive binding affinity to GFP-HA-fused PLK1 polo box domain expressed in HEK293A cells using biotinylated p-T38 peptide as substrate after 1 hr by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 139.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccn2)cs1
InChIKey: BOUYMYAAZCWWFQ-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 30697.2 nM (pChEMBL 4.510000228881836)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: SQOXYOBZJLLXKB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 16719.1 nM (pChEMBL 4.78000020980835)
Descriptors: MW 494.57, ALogP 4.02, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: RMZZHWOSLFWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.92, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: SPZKHICEEDMLAD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 486.93, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full length recombinant human N-terminal GST-tagged BMX expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.51, ALogP 4.77, HBA 8, HBD 4, PSA 130.16, QED 0.24
Compound (SMILES): Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12
InChIKey: RSIWALKZYXPAGW-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal His-tagged PI3Kalpha/p85alpha expressed in Spodoptera frugiperda using phosphatidylinositol as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 3.71, HBA 8, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
InChIKey: AKJBLKUZXRMECW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 D835H mutant
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.38, ALogP 4.3, HBA 6, HBD 1, PSA 65.87, QED 0.5
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: ZDQJNYLFGPXANH-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of 5CF-PLATSpTPKNG-NH2 binding to Plk3 C-terminal polo-box domain (unknown origin) preincubated for 30 mins followed by probe addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: RMZZHWOSLFWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of human CPT1B
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 520.92, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: SPZKHICEEDMLAD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of human CPT1B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.93, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 499.51, ALogP 4.77, HBA 8, HBD 4, PSA 130.16, QED 0.24
Compound (SMILES): Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12
InChIKey: RSIWALKZYXPAGW-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: PI3K-delta Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) and Wheat Germ Agglutinin (WGA) YSi SPA Scintillation Beads was purchased from Perkin-Elmer (Waltham, Mass.). Lipid kinase substrate, D-myo-Phosphatidylinositol 4,5-bisphosphate (PtdIns(4,5)P2)D (+)-sn-1,2-di-O-octanoylglyceryl, 3-O-phospho linked (PIP2), CAS 204858-53-7, was purchased from Echelon Biosciences (Salt Lake City, Utah). PI3Kδ (p110δ/p85α) Recombinant Human Protein was purchased from Eurofins (St Charles, Mo.). ATP, MgCl2, DTT, EDTA, MOPS and CHAPS were purchased from Sigma-Aldrich (St. Louis, Mo.).The kinase reaction was conducted in polystyrene 384-well Greiner Bio-one white plate from Thermo Fisher Scientific in a final volume of 25 μL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 2%. The PI3Kδ assay was carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 μM PIP2, 2 μM ATP, 0.5 μCi [γ-33P] ATP, 3.4 nM PI3Kδ. Reactions were incubated for 120 min and terminated by the addition of 40 μL SPA beads suspended in quench buffer: 163 mM potassium phosphate pH 7.8, 20% glycerol, 25 mM EDTA. The final concentration of SPA beads is 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1500 rpm for 10 min, the radioactivity of the product was determined by scintillation counting on Topcount (Perkin-Elmer). IC50 determination was performed by fitting the curve of percent of the solvent control activity versus the log of the inhibitor concentration using the GraphPad Prism 6.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 421.46, ALogP 3.71, HBA 8, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
InChIKey: AKJBLKUZXRMECW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora A kinase
Measurement: Kd = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 456.38, ALogP 4.3, HBA 6, HBD 1, PSA 65.87, QED 0.5
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: ZDQJNYLFGPXANH-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of 5CF-GPMQTSpTPKNG-NH2 binding to Plk2 C-terminal polo-box domain (unknown origin) preincubated for 30 mins followed by probe addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: IC50 = 134.3 nM (pChEMBL 6.869999885559082)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: RMZZHWOSLFWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of human CPT1A
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.92, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: SPZKHICEEDMLAD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of human CPT1A
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.93, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Omnia Assay: ITK: This example describes continuous-read kinase assays to measure inherent potency of compound against active forms of ITK enzymes as described in Example 251 above except that the modified ITK-optimized reagent conditions are:[ITK]=10 nM, [ATP]=25 [Y6-Sox]=10 μM (ATP KMapp=33 μM).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 499.51, ALogP 4.77, HBA 8, HBD 4, PSA 130.16, QED 0.24
Compound (SMILES): Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12
InChIKey: RSIWALKZYXPAGW-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: PI3K Enzyme Assay A2: Materials: Lipid kinase substrate, phosphoinositol-4,5-bisphosphate (PIP2), was purchased from Echelon Biosciences (Salt Lake City, Utah). PI3K isoforms α, β, δ and γ were purchased from Millipore (Bedford, Mass.). ATP, MgCh, DTT, EDTA, MOPS and CHAPS were purchased from Sigma-Aldrich (St. Louis, Mo.).The kinase reaction was conducted in clear-bottom 96-well plate from Thermo Fisher Scientific in a final volume of 24 μL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 0.5%. The PI3K assays were carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. The reaction mixture was prepared containing 50 μM PIP2, kinase and varying concentration of inhibitors. Reactions were initiated by the addition of ATP containing 2.2 μCi [γ-33P]ATP to a final concentration of 1000 μM. The final concentration of PI3K isoforms α, β, δ and γ in the assay were 1.3, 9.4, 2.9 and 10.8 nM respectively. Reactions were incubated for 180 min and terminated by the addition of 100 μL of 1 M potassium phosphate pH 8.0, 30 mM EDTA quench buffer. A 100 μL aliquot of the reaction solution was then transferred to 96-well Millipore MultiScreen IP 0.45 μm PVDF filter plate (The filter plate was prewetted with 200 μL 100% ethanol, distilled water, and 1 M potassium phosphate pH 8.0, respectively). The filter plate was aspirated on a Millipore Manifold under vacuum and washed with 18×200 μL wash buffer containing 1 M potassium phosphate pH 8.0 and 1 mM ATP. After drying by aspiration and blotting, the plate was air dried in an incubator at 37° C. overnight. Packard TopCount adapter (Millipore) was then attached to the plate followed with addition of 120 μL Microscint 20 scintillation cocktail (Perkin Elmer) in each well. After the plate sealing, the radioactivity of the product was determined by scintillation counting on Topcount (Perkin-Elmer). IC50 determination was performed by fitting the curve of percent control activity versus the log of the inhibitor concentration using the GraphPad Prism 3.0 software. Compounds having and IC50 value of 10 μM or less are considered active.
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 421.46, ALogP 3.71, HBA 8, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
InChIKey: AKJBLKUZXRMECW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 456.38, ALogP 4.3, HBA 6, HBD 1, PSA 65.87, QED 0.5
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: ZDQJNYLFGPXANH-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of 5CF-GPMQSpTPLNG-NH2 binding to Plk1 C-terminal polo-box domain (unknown origin) preincubated for 30 mins followed by probe addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT3 phosphorylation
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Omnia Assay: EGFR (WT) and EGFR (T790M/L858R): The Omnia Assay Protocol for potency assessment against EGFR is performed as described in Example 251 above except that the EGFR-WT- and EGFR T790M/L858R-modified optimized reagent conditions are:[EGFR-WT]=5 nM, [ATP]=15 mM, [Y12-Sox]=5 mM (ATP KMapp˜12 mM); and [EGFR-T790M/L858R]=3 nM, [ATP]=50 mM, [Y12-Sox]=5 mM (ATP KMapp˜45 mM).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 499.51, ALogP 4.77, HBA 8, HBD 4, PSA 130.16, QED 0.24
Compound (SMILES): Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12
InChIKey: RSIWALKZYXPAGW-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: PI3K Enzyme Assay A2: Materials: Lipid kinase substrate, phosphoinositol-4,5-bisphosphate (PIP2), was purchased from Echelon Biosciences (Salt Lake City, Utah). PI3K isoforms α, β, δ and γ were purchased from Millipore (Bedford, Mass.). ATP, MgCh, DTT, EDTA, MOPS and CHAPS were purchased from Sigma-Aldrich (St. Louis, Mo.).The kinase reaction was conducted in clear-bottom 96-well plate from Thermo Fisher Scientific in a final volume of 24 μL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 0.5%. The PI3K assays were carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. The reaction mixture was prepared containing 50 μM PIP2, kinase and varying concentration of inhibitors. Reactions were initiated by the addition of ATP containing 2.2 μCi [γ-33P]ATP to a final concentration of 1000 μM. The final concentration of PI3K isoforms α, β, δ and γ in the assay were 1.3, 9.4, 2.9 and 10.8 nM respectively. Reactions were incubated for 180 min and terminated by the addition of 100 μL of 1 M potassium phosphate pH 8.0, 30 mM EDTA quench buffer. A 100 μL aliquot of the reaction solution was then transferred to 96-well Millipore MultiScreen IP 0.45 μm PVDF filter plate (The filter plate was prewetted with 200 μL 100% ethanol, distilled water, and 1 M potassium phosphate pH 8.0, respectively). The filter plate was aspirated on a Millipore Manifold under vacuum and washed with 18×200 μL wash buffer containing 1 M potassium phosphate pH 8.0 and 1 mM ATP. After drying by aspiration and blotting, the plate was air dried in an incubator at 37° C. overnight. Packard TopCount adapter (Millipore) was then attached to the plate followed with addition of 120 μL Microscint 20 scintillation cocktail (Perkin Elmer) in each well. After the plate sealing, the radioactivity of the product was determined by scintillation counting on Topcount (Perkin-Elmer). IC50 determination was performed by fitting the curve of percent control activity versus the log of the inhibitor concentration using the GraphPad Prism 3.0 software. Compounds having and IC50 value of 10 μM or less are considered active.
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 421.46, ALogP 3.71, HBA 8, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 17999.9 nM (pChEMBL 4.75)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
InChIKey: AKJBLKUZXRMECW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 K663Q mutant
Measurement: Kd = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 456.38, ALogP 4.3, HBA 6, HBD 1, PSA 65.87, QED 0.5
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: ZDQJNYLFGPXANH-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full-length myc-tagged Plk1 C-terminal polo-box domain (unknown origin) assessed as inhibition of Plk1-Biotin-Ahx-PMQS(pT)PLN-NH2 peptide interaction preincubated for 1 hr followed by Biotin-Ahx-PMQS(pT)PLN-NH2 addition and measured after 1 hr by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 386.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54