lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human extracellular domain deleted TRKA G595R mutant expressed in mouse NIH3T3 cells assessed as reduction in TRKA phosphorylation incubated for 1 hrs by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: VJPPLCNBDLZIFG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to DNA-tagged recombinant JAK3 (unknown origin) measured after 1 hr by biotinylated-ligand affinity bead-based qPCR analysis
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.43, ALogP 2.13, HBA 3, HBD 3, PSA 91.22, QED 0.72
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA G595R mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human extracellular domain deleted TRKA G667C mutant expressed in mouse NIH3T3 cells assessed as reduction in TRKA phosphorylation incubated for 1 hrs by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: VJPPLCNBDLZIFG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human basophils assessed as reduction in anti-IgE mouse IgG1 antibody Le2-stimulated CD63 expression on basophil preincubated for 30 mins in presence of IgE antibody B11 followed by anti-IgE mouse IgG1 antibody Le2 stimulation and measured after 15 mins by flow cytometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.43, ALogP 2.13, HBA 3, HBD 3, PSA 91.22, QED 0.72
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA G667C mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 327.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human extracellular domain deleted TRKA F589L mutant expressed in mouse NIH3T3 cells assessed as reduction in TRKA phosphorylation incubated for 1 hrs by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrKC (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 297.8 nM (pChEMBL 6.53000020980835)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild-type TrKB (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 V555L mutant using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild-type TrKC (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by Discover X assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrKC G623R mutant (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human pooled liver microsomes using phenacetin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 BD2 expressed in bacterial expression system assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 V555M mutant using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as dissociation constant by TR-FRET method
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of N-terminal GST tagged recombinant human FGFR2 (400 to 821 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA G595R mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human pooled liver microsomes using S-mephenytoin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) assessed as dissociation constant by TR-FRET method
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human FGFR4 (460 to 802 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 26016.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA G667C mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human pooled liver microsomes using dextromethorphan as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal Polymerase acidic protein endonuclease activity in HEK293T cells transfected with IAV RNA polymerase complex and firefly/renilla luciferase reporter by fluorescence based Dual-Glo luciferase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild-type FGFR1 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrKC (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human pooled liver microsomes using midazolam and testosterone as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild-type FGFR2 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human TRKB using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD2 BD2 (347 to 455 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of wild-type FGFR4 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of human TRKC using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of N-terminal GST fused his tagged human BRDT BD2 extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 V561M mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 2142 nM (pChEMBL 5.670000076293945)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human pooled liver microsomes using phenacetin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of human ROS1 using KKKSPGEYVNIEFG as substrate in presence of ATP by radiometric HotSpot kinase assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 1460.5 nM (pChEMBL 5.829999923706055)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 776.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human pooled liver microsomes using S-mephenytoin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human pooled liver microsomes using dextromethorphan as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650E mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 6.87 nM (pChEMBL 8.15999984741211)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human pooled liver microsomes using midazolam and testosterone as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC G623R mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA GS95R mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wildtype human TRKA using poly (Glu,Tyr) 4:1 as substrate in presence of [gamma-33P]ATP by hotspot kinase assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRAK (unknown origin) incubated for 30 mins by caliper mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65