lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2ccc(-c3cc(F)cc(NC(=O)CN4CCCC4)c3)nc12
InChIKey: VHDOJOVCAVZTRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: MAP4K4 Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 366.4, ALogP 2.45, HBA 6, HBD 2, PSA 97.03, QED 0.74
Compound (SMILES): Nc1ncnc2ccc(-c3cc(F)cc(NCCN4CCCC4)c3)nc12
InChIKey: HFIRKJVPPWUORL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.42, ALogP 2.92, HBA 6, HBD 2, PSA 79.96, QED 0.73
Compound (SMILES): CN(C)CCNC(=O)c1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1
InChIKey: DHSNOXWHQKNDAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition Assay: The kinase activity of purified human MAP4K4 kinase domain was measured by monitoring the phosphorylation of a peptide substrate derived from moesin protein (Leu-Gly-Arg-Asp-Lys-Tyr-Lys-Thr-Leu-Arg-Gln-Ile-Arg-Gln) fluorescently labeled on the N-terminus with 5-carboxyfluorescein using the Caliper LabChip technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (IC50), compounds were serially diluted in DMSO and added to 10 uL kinase reactions containing 1 nM purified MAP4K4 enzyme, 1 uM peptide substrate, 10 uM ATP, 10 mM MgCl2, 1 mM EGTA, 50 mM Hepes pH 7.2, 1 mM DTT, 0.01% Triton X-100, and 2% DMSO. Reactions were incubated at room temperature in Perkin Elmer Proxiplates for 45 minutes and stopped by the addition of 10 uL of an EDTA-containing solution (50 mM Hepes pH 7.2, 40 mM EDTA, 0.02% Triton X-100). The fraction of phosphorylated peptide was determined as a fraction of total peptide substrate using the Caliper Lab Chip 3000 according to the manufacturer's instructions. IC50 values were determined using the four-parameter non-linear fit model.
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 354.39, ALogP 1.7, HBA 6, HBD 2, PSA 97.03, QED 0.72
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3[nH]ccc23)n1
InChIKey: JBBNRIFQSNWZOK-XJKSGUPXSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.46, ALogP 3.22, HBA 6, HBD 5, PSA 124.51, QED 0.36
Compound (SMILES): N[C@H]1COCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: LZAOAQYGUGHFQO-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.44, ALogP 2.07, HBA 7, HBD 5, PSA 133.74, QED 0.36
Compound (SMILES): C[C@H](N)CNc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: GVRXIDPSFXZQGC-JTQLQIEISA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 349.4, ALogP 2.3, HBA 6, HBD 5, PSA 124.51, QED 0.38
Compound (SMILES): O=c1[nH]cnc2cc(N[C@@H]3CCCNC3)nc(Nc3cccc4cc[nH]c34)c12
InChIKey: SYCNFZSLURHSBO-CYBMUJFWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 375.44, ALogP 2.71, HBA 6, HBD 5, PSA 110.52, QED 0.38
Compound (SMILES): Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4nc[nH]c(=O)c34)cccc12
InChIKey: WCSCGZHKZNEMNJ-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 405.46, ALogP 2.38, HBA 7, HBD 5, PSA 133.74, QED 0.35
Compound (SMILES): Cc1nc2cc(N[C@@H]3CCCC[C@@H]3N)nc(Nc3cccc4c(C)c[nH]c34)c2c(=O)[nH]1
InChIKey: PVBNHEXAZQJRCD-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 417.52, ALogP 3.84, HBA 6, HBD 5, PSA 124.51, QED 0.34
Compound (SMILES): Cn1cc2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4cc[nH]c(=O)c34)cccc2n1
InChIKey: UILXYBOXAAJRAE-WMLDXEAASA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 405.46, ALogP 2.08, HBA 8, HBD 4, PSA 122.88, QED 0.41
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2cc[nH]c(=O)c2c(Nc2cccc3c(Cl)c[nH]c23)n1
InChIKey: DNNZXXBLUGPLSI-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.92, ALogP 4.48, HBA 5, HBD 5, PSA 111.62, QED 0.33
Compound (SMILES): N[C@H]1COCC[C@H]1Nc1cc2cc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: VPFQXVNSENBLHV-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 390.45, ALogP 2.68, HBA 6, HBD 5, PSA 120.85, QED 0.37
Compound (SMILES): Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4cc[nH]c(=O)c34)cccc12
InChIKey: LJRBXGZFMWMQNY-DLBZAZTESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.5, ALogP 4.14, HBA 5, HBD 5, PSA 111.62, QED 0.35
Compound (SMILES): N[C@H]1CCCC[C@H]1Nc1cc2[nH]c(=O)[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
InChIKey: PYSBJKJWPNZPTK-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.46, ALogP 2.52, HBA 6, HBD 6, PSA 144.48, QED 0.31
Compound (SMILES): CCOC(=O)c1cn2c(n1)CN(c1cc(-c3ncc(C)cc3C)c(Cl)cn1)CC2
InChIKey: YSEMUIFELHGCRR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.89, ALogP 3.81, HBA 7, HBD 0, PSA 73.14, QED 0.61
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)O)nc4C3)ncc2Cl)c(C)c1
InChIKey: UBAMJGOJLMKNRJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.84, ALogP 3.33, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CNC(=O)c1cn2c(n1)CN(c1cc(-c3ncc(C)cc3C)c(Cl)cn1)CC2
InChIKey: HFZBTEKWFVRYDZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 396.88, ALogP 2.99, HBA 6, HBD 1, PSA 75.94, QED 0.74
Compound (SMILES): CCNC(=O)c1cn2c(n1)CN(c1cc(-c3ncc(C)cc3C)c(Cl)cn1)CC2
InChIKey: LNMZZUPEAKKHLB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.91, ALogP 3.38, HBA 6, HBD 1, PSA 75.94, QED 0.71
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)NCC5CC5)nc4C3)ncc2Cl)c(C)c1
InChIKey: RARPIABSPBJUEX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 436.95, ALogP 3.77, HBA 6, HBD 1, PSA 75.94, QED 0.66
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)N(C)CCO)nc4C3)ncc2Cl)c(C)c1
InChIKey: TVRPACKUHNZVKX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 440.94, ALogP 2.69, HBA 7, HBD 1, PSA 87.38, QED 0.66
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5CCCC5)nc4C3)ncc2Cl)c(C)c1
InChIKey: CMDQQXBOCJAGIK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 436.95, ALogP 3.87, HBA 6, HBD 0, PSA 67.15, QED 0.62
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5CCOCC5)nc4C3)ncc2Cl)c(C)c1
InChIKey: OCCVBKOCPRWKIU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.95, ALogP 3.1, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5CC(O)C5)nc4C3)ncc2Cl)c(C)c1
InChIKey: PSLAXNCPANESDJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.92, ALogP 2.45, HBA 7, HBD 1, PSA 87.38, QED 0.68
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5CCC(O)C5)nc4C3)ncc2Cl)c(C)c1
InChIKey: IUZBTGWDRQVNBY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.95, ALogP 2.84, HBA 7, HBD 1, PSA 87.38, QED 0.66
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cn2c(n1)CN(c1cc(-c3ncc(C)cc3C)c(Cl)cn1)CC2
InChIKey: DJTWCNZFPKKUQZ-GOSISDBHSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 481, ALogP 3.88, HBA 7, HBD 0, PSA 76.38, QED 0.55
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5CCC(O)CC5)nc4C3)ncc2Cl)c(C)c1
InChIKey: FKALEJGAFADACH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 466.97, ALogP 3.23, HBA 7, HBD 1, PSA 87.38, QED 0.64
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5CC(C)NC(C)C5)nc4C3)ncc2Cl)c(C)c1
InChIKey: BTAYCTVTHRDDIF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 480.02, ALogP 3.45, HBA 7, HBD 1, PSA 79.18, QED 0.62
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)Nc5ccccc5)nc4C3)ncc2Cl)c(C)c1
InChIKey: HCAOYAWUNJOYQT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.95, ALogP 4.88, HBA 6, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)Nc5ccccc5F)nc4C3)ncc2Cl)c(C)c1
InChIKey: WYFLFGUNKBDJTG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 476.94, ALogP 5.02, HBA 6, HBD 1, PSA 75.94, QED 0.45
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)Nc5cccc(F)c5)nc4C3)ncc2Cl)c(C)c1
InChIKey: HIHLXJPQPZIWJY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 476.94, ALogP 5.02, HBA 6, HBD 1, PSA 75.94, QED 0.45
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)Nc5ccc(F)cc5)nc4C3)ncc2Cl)c(C)c1
InChIKey: BUBVCHWQDQWTCN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.94, ALogP 5.02, HBA 6, HBD 1, PSA 75.94, QED 0.45
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)Nc5ccc(F)c(F)c5)nc4C3)ncc2Cl)c(C)c1
InChIKey: LPFHUFINDXZPRT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 494.93, ALogP 5.16, HBA 6, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)Nc5ccccn5)nc4C3)ncc2Cl)c(C)c1
InChIKey: GQRQIEUGLKLUGI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 459.94, ALogP 4.28, HBA 7, HBD 1, PSA 88.83, QED 0.49
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)Nc5cccnc5)nc4C3)ncc2Cl)c(C)c1
InChIKey: BPHYGHBTVBYLRD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.94, ALogP 4.28, HBA 7, HBD 1, PSA 88.83, QED 0.49
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)OC(C)C)nc4C3)ncc2Cl)c(C)c1
InChIKey: SHAWLEKYMYKBDX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 425.92, ALogP 4.2, HBA 7, HBD 0, PSA 73.14, QED 0.58
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)OCC5CC5)nc4C3)ncc2Cl)c(C)c1
InChIKey: CDKXZKQXPFEOGX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.93, ALogP 4.2, HBA 7, HBD 0, PSA 73.14, QED 0.56
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)OC5CCCC5)nc4C3)ncc2Cl)c(C)c1
InChIKey: WSNXJTQLOBSNPD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 451.96, ALogP 4.73, HBA 7, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(C(=O)Oc5ccccc5)nc4C3)ncc2Cl)c(C)c1
InChIKey: FIENVSBFZUFAFU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 459.94, ALogP 4.85, HBA 7, HBD 0, PSA 73.14, QED 0.32
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(CO)nc4C3)ncc2Cl)c(C)c1
InChIKey: ZAKXIDSDKFMESX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 369.86, ALogP 3.12, HBA 6, HBD 1, PSA 67.07, QED 0.77
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(CN5CCOCC5)nc4C3)ncc2Cl)c(C)c1
InChIKey: TUNZLIIQCKXKEA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 438.96, ALogP 3.46, HBA 7, HBD 0, PSA 59.31, QED 0.62
Compound (SMILES): Cc1cnc(-c2cc(N3CCn4cc(NC(=O)C(F)(F)F)nc4C3)ncc2Cl)c(C)c1
InChIKey: AFXGOPWFLDYHAG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 450.85, ALogP 4.13, HBA 6, HBD 1, PSA 75.94, QED 0.65
Compound (SMILES): CCC(=O)Nc1cn2c(n1)CN(c1cc(-c3ncc(C)cc3C)c(Cl)cn1)CC2
InChIKey: FQEXCVFLNODSOS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.91, ALogP 3.98, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): COCC(=O)Nc1cn2c(n1)CN(c1cc(-c3ncc(C)cc3C)c(Cl)cn1)CC2
InChIKey: PPCGEPKCGSWYEM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo receptor (unknown origin) expressed in NIH3T3 cells assessed as inhibition of Smo agonist SAG-induced GRE activation after 30 hrs by luciferase reporter gene assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 426.91, ALogP 3.22, HBA 7, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): CCN(CC)CCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: VDJWQPUIGRSGSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13230 nM (pChEMBL 4.880000114440918)
Descriptors: MW 412.57, ALogP 4.24, HBA 5, HBD 1, PSA 42.96, QED 0.56
Compound (SMILES): CCN(CC)CCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: OAKAYEJFOALZCQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 426.6, ALogP 4.63, HBA 5, HBD 1, PSA 42.96, QED 0.5
Compound (SMILES): CCN(CC)CCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: YDCKXZGCHIHWFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.63, ALogP 5.02, HBA 5, HBD 1, PSA 42.96, QED 0.44
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: BPECKLWRCAONGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.66, ALogP 5.41, HBA 5, HBD 1, PSA 42.96, QED 0.39
Compound (SMILES): CCN(CC)CCCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: IBNUPQRPYIGIJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 468.68, ALogP 5.8, HBA 5, HBD 1, PSA 42.96, QED 0.33
Compound (SMILES): CCN(CC)CCCCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: RGPQRACGWSQAQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.71, ALogP 6.19, HBA 5, HBD 1, PSA 42.96, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN(C)C)cc1)NCC2
InChIKey: BYRLMUHGBXCVOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 426.6, ALogP 4.63, HBA 5, HBD 1, PSA 42.96, QED 0.5
Compound (SMILES): CCCN(CCC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: QRPYZNBZKALWQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.71, ALogP 6.19, HBA 5, HBD 1, PSA 42.96, QED 0.29
Compound (SMILES): CCCCN(CCCC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: FQFUKTCPJFQACE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 510.76, ALogP 6.97, HBA 5, HBD 1, PSA 42.96, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCC3C)cc1)NCC2
InChIKey: AGSNRWKROFLBLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 466.67, ALogP 5.56, HBA 5, HBD 1, PSA 42.96, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCCC3C)cc1)NCC2
InChIKey: FINWRTHNMLWWST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 480.69, ALogP 5.95, HBA 5, HBD 1, PSA 42.96, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCCC3)cc1)NCC2
InChIKey: XIKIQDHFFVIHEZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 466.67, ALogP 5.56, HBA 5, HBD 1, PSA 42.96, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCCC3)cc1)NCC2
InChIKey: QSASVTHZZTZXAN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.64, ALogP 5.17, HBA 5, HBD 1, PSA 42.96, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCC(O)CC3)cc1)NCC2
InChIKey: SWHJODKSCKXUAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13270 nM (pChEMBL 4.880000114440918)
Descriptors: MW 482.67, ALogP 4.53, HBA 6, HBD 2, PSA 63.19, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCOCC3)cc1)NCC2
InChIKey: CGEXLUGJCRHUDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 28640 nM (pChEMBL 4.539999961853027)
Descriptors: MW 468.64, ALogP 4.4, HBA 6, HBD 1, PSA 52.19, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCC(O)(Cc4ccccc4)CC3)cc1)NCC2
InChIKey: MQRDMBHMFXHDQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 41750 nM (pChEMBL 4.380000114440918)
Descriptors: MW 572.79, ALogP 6.14, HBA 6, HBD 2, PSA 63.19, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCN(c4ccccc4)CC3)cc1)NCC2
InChIKey: MJOOYKDRCXTTQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 17090 nM (pChEMBL 4.769999980926514)
Descriptors: MW 543.75, ALogP 5.89, HBA 6, HBD 1, PSA 46.2, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCN(Cc4ccccc4)CC3)cc1)NCC2
InChIKey: IRDZLYUVTZHASS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 557.78, ALogP 5.89, HBA 6, HBD 1, PSA 46.2, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(OCCCCCCN3CCC(c4ccccc4)CC3)cc1)NCC2
InChIKey: ZZODKRWBFJJHGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 542.76, ALogP 6.95, HBA 5, HBD 1, PSA 42.96, QED 0.24
Compound (SMILES): COCOc1cccc2cc(C)c(C(C)=O)c(O)c12
InChIKey: QGVYDKLTHVYTBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 260.29, ALogP 3.04, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CC(=O)c1c(C)cc2cccc(OCc3ccccc3)c2c1O
InChIKey: IXEYQUSXXQRNNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 306.36, ALogP 4.64, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): CC(=O)c1c(C)cc2cccc(OCc3ccccc3Br)c2c1O
InChIKey: KYYFKELCZZHVQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 24470 nM (pChEMBL 4.610000133514404)
Descriptors: MW 385.26, ALogP 5.4, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(=O)c1c(C)cc2cccc(OCc3cccc(Cl)c3)c2c1O
InChIKey: VTDSAQPXSGERTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 = 22230 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.81, ALogP 5.29, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): C=CCOc1cccc2c1C(=O)c1c(OCC=C)cc(C)cc1C2=O
InChIKey: KVSAAEUTDHLDDO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.37, ALogP 3.9, HBA 4, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): Cc1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O
InChIKey: DFRILRPWLNNNDA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.49, ALogP 5.93, HBA 4, HBD 0, PSA 52.6, QED 0.33
Compound (SMILES): Cc1cc(OCc2ccc(I)cc2)c2c(c1)C(=O)c1cccc(OCc3ccc(I)cc3)c1C2=O
InChIKey: MJUWTLQYFCGJGC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins before substrate addition measured after 5 mins by EIA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 686.28, ALogP 7.14, HBA 4, HBD 0, PSA 52.6, QED 0.18
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3ccncc32)c1)NO
InChIKey: NJVZZEMNCXUOEJ-SNAWJCMRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 343.36, ALogP 1.79, HBA 6, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3cccnc32)c1)NO
InChIKey: OXPJGPURVBXIAP-VOTSOKGWSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) by fluorescence assay
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 343.36, ALogP 1.79, HBA 6, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): COc1ccc(C2CCOCC2)c2oc(NC(=O)c3ccnc(N4CCOCC4)c3)nc12
InChIKey: FFSZJFKBYPFJNE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 8775 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.48, ALogP 3.21, HBA 8, HBD 1, PSA 98.95, QED 0.65
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: IVSNRJJOEPNTNL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.42, ALogP 2.93, HBA 7, HBD 1, PSA 76.58, QED 0.74
Compound (SMILES): CC1(C)CCCN(c2nnc(N)nc2-c2ccccc2)C1
InChIKey: QRDFCTALHLWPRP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 2.75, HBA 5, HBD 1, PSA 67.93, QED 0.92
Compound (SMILES): CC1CN(c2nnc(N)nc2-c2ccccc2)CC(C)O1
InChIKey: FHMBLRWJWFTBHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.73, HBA 6, HBD 1, PSA 77.16, QED 0.91
Compound (SMILES): Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3)n2c1=O
InChIKey: CHWARCWCRWGSGY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 512.88, ALogP 4.04, HBA 8, HBD 0, PSA 87.08, QED 0.36
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1Cn1c(=O)c(-c2ccncc2)c(-c2ccc(Cl)cc2)c2nn(C)c(=O)n21
InChIKey: WQCVKQKJPUHDNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 526.91, ALogP 4.35, HBA 8, HBD 0, PSA 87.08, QED 0.35
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3)n2c1=O
InChIKey: PEMIFSRCWZWBKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 526.91, ALogP 4.52, HBA 8, HBD 0, PSA 87.08, QED 0.34
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: JCIBBNGOHWXOKG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 540.93, ALogP 4.83, HBA 8, HBD 0, PSA 87.08, QED 0.32
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3C)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: SKEJACPDEDIHNP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 554.96, ALogP 5.14, HBA 8, HBD 0, PSA 87.08, QED 0.3
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: SBLRGVQPPNSJQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 564.96, ALogP 5.31, HBA 8, HBD 0, PSA 97.98, QED 0.29
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: KYOICGKIVJTIGW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.95, ALogP 4.53, HBA 9, HBD 0, PSA 99.97, QED 0.32
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3F)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O
InChIKey: RSYWEFIQLHVGST-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 558.92, ALogP 4.97, HBA 8, HBD 0, PSA 87.08, QED 0.28
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnn(C)c3)c(=O)n(Cc3ccc(C#N)cc3)n2c1=O
InChIKey: UBRBDDDFBPVEQF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 485.94, ALogP 3.32, HBA 9, HBD 0, PSA 102.91, QED 0.38
Compound (SMILES): CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(N(C)C)nc3)c(=O)n(Cc3ccc(C#N)cc3)n2c1=O
InChIKey: YIYAOMUUXPETBC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 526.99, ALogP 3.44, HBA 10, HBD 0, PSA 114.11, QED 0.33
Compound (SMILES): O=C1CC(c2ccccc2)CN1c1cnc2c(N3CCNCC3)cccc2c1
InChIKey: GIQNFCNDIZCJAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor assessed as inhibition of 5-HT-induced cAMP level treated for 10 mins prior to 5-HT challenge for 30 mins by homogeneous time-resolved fluorescent assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.47, ALogP 3.16, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4cnn(C)c4n3)CC[C@H]2C)c1
InChIKey: QPYDPYTYFZJOHM-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.5, ALogP 1.99, HBA 9, HBD 0, PSA 97.86, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)nn(C)c4n3)CC[C@H]2C)c1
InChIKey: DTNYTXMENRFBHO-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 445.53, ALogP 2.3, HBA 9, HBD 0, PSA 97.86, QED 0.48
Compound (SMILES): Cc1nn(C)c2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)ncc12
InChIKey: YYZZNBPVRFCWEF-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 431.5, ALogP 1.99, HBA 9, HBD 0, PSA 97.86, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)coc4n3)CC[C@H]2C)c1
InChIKey: LCOLPIYEEOVJIY-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 431.5, ALogP 3.16, HBA 8, HBD 0, PSA 93.18, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)c(C)oc4n3)CC[C@H]2C)c1
InChIKey: KAUVENWIKOUYCS-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 445.53, ALogP 3.47, HBA 8, HBD 0, PSA 93.18, QED 0.48
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)csc4n3)CC[C@H]2C)c1
InChIKey: JCHZZFRXFBKQHC-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.57, ALogP 3.63, HBA 8, HBD 0, PSA 80.04, QED 0.48
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4c(C)coc4n3)CC[C@H]2C)c1
InChIKey: NKHPEHZRIFYPGM-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.52, ALogP 2.74, HBA 9, HBD 1, PSA 119.2, QED 0.51
Compound (SMILES): Cc1coc2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc(N)c12
InChIKey: ROCGDCJOZCLRBC-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.49, ALogP 2.44, HBA 9, HBD 1, PSA 119.2, QED 0.52
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4ccsc4n3)CC[C@H]2C)c1
InChIKey: XOEICXYQCMGMQQ-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 448.56, ALogP 2.9, HBA 9, HBD 1, PSA 106.06, QED 0.51
Compound (SMILES): C[C@@H]1CCN(c2nc(N)c3ccsc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: HZJTWMIUOYBHLN-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 434.53, ALogP 2.6, HBA 9, HBD 1, PSA 106.06, QED 0.53
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4cc(C)sc4n3)CC[C@H]2C)c1
InChIKey: JNJOBZPIHMXOSP-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 462.58, ALogP 3.21, HBA 9, HBD 1, PSA 106.06, QED 0.5
Compound (SMILES): Cc1cc2c(N)nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc2s1
InChIKey: ZKAWQNXBSWWWNG-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 448.56, ALogP 2.9, HBA 9, HBD 1, PSA 106.06, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4c(C)csc4n3)CC[C@H]2C)c1
InChIKey: LLMHHQJUBHBUPE-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 462.58, ALogP 3.21, HBA 9, HBD 1, PSA 106.06, QED 0.5