lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: CFPNWWZAVOZYGZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.5, ALogP 3.52, HBA 7, HBD 2, PSA 82.2, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1
InChIKey: ZYVXTMKTGDARKR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.53, ALogP 3.53, HBA 8, HBD 1, PSA 71.34, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3cnc(C)cc23)n1
InChIKey: MHAJGINRQAEMIM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.53, ALogP 3.83, HBA 7, HBD 2, PSA 82.2, QED 0.5
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3c(C)nccc23)n1
InChIKey: JUSBGYZKUCMHQQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.53, ALogP 3.83, HBA 7, HBD 2, PSA 82.2, QED 0.5
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3c(C)nccc23)n1
InChIKey: DSAZIMVNBOYSQB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.56, ALogP 3.84, HBA 8, HBD 1, PSA 71.34, QED 0.5
Compound (SMILES): COc1cc(OC2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: FTZQWKAIKYEWPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.51, ALogP 4.25, HBA 7, HBD 2, PSA 88.19, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4c[nH]c5cnccc45)n3)cc2)CC1
InChIKey: DUQLWBPQEZFAKS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.92, ALogP 4.17, HBA 6, HBD 2, PSA 72.97, QED 0.52
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-c2nccc(-c3c[nH]c4cnccc34)n2)cc1
InChIKey: XPBRJXPIAAHIDG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 383.46, ALogP 4.36, HBA 4, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nccc(-c3c[nH]c4cnccc34)n2)cc1
InChIKey: QEASAEABBPXQEO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 350.4, ALogP 3.09, HBA 5, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): Cn1cc(-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)n2)c2ccncc21
InChIKey: UTJIEBWCJRJUNS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 3.1, HBA 6, HBD 0, PSA 77.74, QED 0.56
Compound (SMILES): Cc1nccc2c(-c3ccnc(-c4ccc(S(C)(=O)=O)cc4)n3)c[nH]c12
InChIKey: WDJPGJTYVFXRTA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 364.43, ALogP 3.4, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): C(=C/c1nccc(-c2c[nH]c3cnccc23)n1)\c1ccccc1
InChIKey: SSUYSUSCBUXMBR-VOTSOKGWSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 46942 nM (pChEMBL 4.329999923706055)
Descriptors: MW 298.35, ALogP 4.19, HBA 3, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): Cc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: VAXXXDBEUYQWBN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.24, ALogP 2.33, HBA 3, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1
InChIKey: CZCUSHJQJWKYTD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.37, ALogP 3.85, HBA 4, HBD 0, PSA 43.6, QED 0.58
Compound (SMILES): c1cc2c(-c3ccnc4[nH]ccc34)c[nH]c2cn1
InChIKey: OAAPSDVPLURZJC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 7992 nM (pChEMBL 5.099999904632568)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): N#CC(c1ccccn1)c1ccnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIKey: OWFBVOZEDYNUHD-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.43, ALogP 2.63, HBA 6, HBD 0, PSA 86.01, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: DXQQRCJKVWAXDC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.33, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCn3c(nnc3-c3ccccn3)C2)cc1
InChIKey: QUDRGKCUYXLVFJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.37, ALogP 2, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): O=C(c1cccc(F)c1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: XCGCKPVIHMCCCT-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.33, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COc1cccc(C(=O)N2CCn3c(nnc3-c3ccccn3)C2)c1
InChIKey: RFVFAEZBYZNLOX-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.37, ALogP 2, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): O=C(c1ccccc1F)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: VYHBXLMWDCTTBL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 323.33, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: LRLLTEDNOPLVSK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.37, ALogP 2, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: OWQKMRGNWMLNGW-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.44, ALogP 3.66, HBA 5, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: WFIHYEXJMCZGEB-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.43, ALogP 3.8, HBA 5, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: AMXMHHADTVOXCR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.88, ALogP 4.32, HBA 5, HBD 0, PSA 63.91, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCn4c(nnc4-c4ccccn4)C3)cc2)cc1
InChIKey: CSFFBUITUXKBLZ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 411.47, ALogP 3.67, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): O=C(c1ccc(Cc2ccccc2)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: RMGUHKHKRZFBCE-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 395.47, ALogP 3.59, HBA 5, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2cccs2)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: ZQPUWOPXXQYLPZ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.47, ALogP 3.72, HBA 6, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3CCn4c(nnc4-c4ccccn4)C3)cc2)o1
InChIKey: VLQQMEWOBPICFJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.43, ALogP 3.56, HBA 6, HBD 0, PSA 77.05, QED 0.54
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: JAGQWANPYNJYDI-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.85, ALogP 3.04, HBA 6, HBD 1, PSA 92.59, QED 0.57
Compound (SMILES): C[C@H]1c2nnc(-c3ccccn3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: LOZJQVNFZDFQIJ-LBPRGKRZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.36, ALogP 2.7, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): C[C@@H]1c2nnc(-c3ccccn3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: LOZJQVNFZDFQIJ-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.36, ALogP 2.7, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: RVCUMGFNZZXOKY-CYBMUJFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.39, ALogP 3, HBA 5, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)n1
InChIKey: UQPULIPFKDYVSO-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.36, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1ccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)nc1
InChIKey: VYOKXLPEPZLJFV-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.36, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1ccnc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)c1
InChIKey: VGMVORMYEVYVFG-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.36, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1cccnc1-c1nnc2n1CCN(C(=O)c1ccc(F)cc1)C2
InChIKey: WYPPHWNOKDZWJK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 337.36, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2cccc(C(F)(F)F)n2)C1
InChIKey: YEIDLEQRGTVNQJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.33, ALogP 3.15, HBA 5, HBD 0, PSA 63.91, QED 0.63
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)cs1
InChIKey: WXTKQYNUESPTFK-SNVBAGLBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 357.41, ALogP 3.07, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(-c4ccccc4)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: FONDHAXAYFJYSI-CQSZACIVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.49, ALogP 4.42, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: QJNHNXFWOFSZPP-MRXNPFEDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 415.52, ALogP 4.59, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): Cc1cncc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: VWHSUJREXZPXOB-OAHLLOKOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(-c4ccc(F)cc4F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIKey: ZSIQAOCNFRWDNJ-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 519.6, ALogP 6.29, HBA 7, HBD 0, PSA 63.91, QED 0.28
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
InChIKey: BWTVMVHFJRFVFO-CYBMUJFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 421.55, ALogP 4.66, HBA 7, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@H]3C)cs1
InChIKey: BWTVMVHFJRFVFO-ZDUSSCGKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 421.55, ALogP 4.66, HBA 7, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)C3)cs1
InChIKey: SSHIUOSPXKCYNW-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.52, ALogP 4.09, HBA 7, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(C(F)(F)F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIKey: OTGOCKFNIHTQCV-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.52, ALogP 5.37, HBA 7, HBD 0, PSA 63.91, QED 0.4
Compound (SMILES): CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
InChIKey: RMYVKGFVSAOUKW-OAHLLOKOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.61, ALogP 5.47, HBA 7, HBD 0, PSA 63.91, QED 0.41
Compound (SMILES): CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)co1
InChIKey: GYGRAOHPQAELJF-OAHLLOKOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 433.54, ALogP 5, HBA 7, HBD 0, PSA 77.05, QED 0.45
Compound (SMILES): Cc1csc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: WZHKQWSHHGMARO-CQSZACIVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 421.55, ALogP 4.66, HBA 7, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): Cc1noc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: MPIGZKVWBCATSN-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.47, ALogP 3.58, HBA 8, HBD 0, PSA 89.94, QED 0.52
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: DHRKQJQSMYHSPN-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 422.54, ALogP 4.05, HBA 8, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIKey: PBHDCPWPSOSGGD-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1 in doxycycline-stimulated human U2OS cells assessed as inhibition of collagen-1-induced autophosphorylation incubated for 1 hr
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 580.66, ALogP 5.9, HBA 6, HBD 3, PSA 85.52, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIKey: VAPBGCRAUJRZPO-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 518, ALogP 3.83, HBA 5, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CCNCC3)c(C(F)(F)F)cc2c1=O
InChIKey: UJFWWNYZLNOKFG-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 579.43, ALogP 3.26, HBA 7, HBD 2, PSA 104.27, QED 0.47
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
InChIKey: VYSGWFCGFKTGQC-WCWDXBQESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 375.47, ALogP 4.8, HBA 4, HBD 3, PSA 75.71, QED 0.52
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(F)cc1
InChIKey: IAEJLUQBMQLFKX-WCWDXBQESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 377.46, ALogP 5.24, HBA 3, HBD 2, PSA 55.48, QED 0.55
Compound (SMILES): CCC(CC)=C(c1ccc(O)cc1)c1ccc(OCCN)cc1
InChIKey: TUAAQIOXIVOMEY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 311.43, ALogP 4.35, HBA 3, HBD 2, PSA 55.48, QED 0.8
Compound (SMILES): CC/C(=C(/c1ccccc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: MCJKBWHDNUSJLW-WCWDXBQESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 343.47, ALogP 5.39, HBA 2, HBD 1, PSA 35.25, QED 0.58
Compound (SMILES): CC/C(=C(/c1ccc(N)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: IJDOWHOPKTVVQU-WCWDXBQESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 358.49, ALogP 4.98, HBA 3, HBD 2, PSA 61.27, QED 0.46
Compound (SMILES): CC/C(=C(/c1ccc(N)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
InChIKey: HCWBEBHDRQKDTP-WCWDXBQESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 374.48, ALogP 4.68, HBA 4, HBD 3, PSA 81.5, QED 0.41
Compound (SMILES): NCCOc1ccc(/C(=C/c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: VYRYZZVHMBHTRR-CJLVFECKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.42, ALogP 4.32, HBA 3, HBD 2, PSA 55.48, QED 0.66
Compound (SMILES): C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: UFUKKOVHONBWKK-HAVVHWLPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 345.44, ALogP 4.71, HBA 3, HBD 2, PSA 55.48, QED 0.64
Compound (SMILES): NCCOc1ccc(/C(=C(\CCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: SFJFIRAZZLSDLG-WCWDXBQESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 393.91, ALogP 5.32, HBA 3, HBD 2, PSA 55.48, QED 0.4
Compound (SMILES): CCC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: XNGMUTOMPNQBLW-OCOZRVBESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 373.5, ALogP 5.49, HBA 3, HBD 2, PSA 55.48, QED 0.51
Compound (SMILES): CC(C)/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: SNVIZHCIDJJVJG-OCOZRVBESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.5, ALogP 5.34, HBA 3, HBD 2, PSA 55.48, QED 0.55
Compound (SMILES): NCCOc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: GIFUFGZIZISZHX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 407.51, ALogP 5.74, HBA 3, HBD 2, PSA 55.48, QED 0.38
Compound (SMILES): N#CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: RYMUKOUOCWLDOL-WCWDXBQESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 370.45, ALogP 4.6, HBA 4, HBD 2, PSA 79.27, QED 0.6
Compound (SMILES): NCCOc1ccc(/C(=C(\Cn2ccnc2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: OGGUDPCKGYFJRT-OCEACIFDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 411.51, ALogP 4.59, HBA 5, HBD 2, PSA 73.3, QED 0.42
Compound (SMILES): NCCOc1ccc(/C(=C(\Cn2cncn2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: BRWXOOIUQMUMHI-OCOZRVBESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 412.49, ALogP 3.98, HBA 6, HBD 2, PSA 86.19, QED 0.43
Compound (SMILES): NCCOc1ccc(/C(=C(/Cn2cnnc2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: YDYQORQPBJHCOL-IZHYLOQSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 412.49, ALogP 3.98, HBA 6, HBD 2, PSA 86.19, QED 0.43
Compound (SMILES): NCCOc1ccc(/C(=C(\Cn2cnnc2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: YDYQORQPBJHCOL-OCOZRVBESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.49, ALogP 3.98, HBA 6, HBD 2, PSA 86.19, QED 0.43
Compound (SMILES): NCCOc1ccc(/C(=C2\CCc3ccccc32)c2ccc(O)cc2)cc1
InChIKey: BPDCIVIJDYKPRW-WCWDXBQESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 357.45, ALogP 4.64, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCO)cc1)c1ccccc1
InChIKey: JDMRZCIEPITQKJ-WCWDXBQESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.45, ALogP 5.13, HBA 3, HBD 2, PSA 49.69, QED 0.57
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCC(=O)O)cc1)c1ccccc1
InChIKey: SBXYYKVYOGLJOX-ZNTNEXAZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.44, ALogP 5.22, HBA 3, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCCN)cc1)c1ccccc1
InChIKey: XRAVWADHQWKRJC-OCOZRVBESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 373.5, ALogP 5.49, HBA 3, HBD 2, PSA 55.48, QED 0.41
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(CCCN)cc1)c1ccccc1
InChIKey: NSKWBORNQLSSGY-IZHYLOQSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 357.5, ALogP 5.65, HBA 2, HBD 2, PSA 46.25, QED 0.54
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(CCCN)cc1)c1ccc(O)cc1
InChIKey: UWOPVWPBQVKOIN-IZHYLOQSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 373.5, ALogP 5.36, HBA 3, HBD 3, PSA 66.48, QED 0.49
Compound (SMILES): CN(C)CCCc1ccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)cc1S(C)(=O)=O
InChIKey: ZAWHKDIJGLEXIH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 565.77, ALogP 4.96, HBA 7, HBD 2, PSA 98.4, QED 0.28
Compound (SMILES): CS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JXDHXVLUKPWRCU-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 480.62, ALogP 4.47, HBA 6, HBD 2, PSA 95.16, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)N5CCCC5)cc34)cc2S(C)(=O)=O)CC1
InChIKey: QVKVFYBZMQLAFE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 578.76, ALogP 4.22, HBA 8, HBD 2, PSA 101.64, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)N5CCCC5)cc34)cc2)CC1
InChIKey: SUFAWXVSCZFIGM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 500.67, ALogP 4.82, HBA 6, HBD 2, PSA 67.5, QED 0.4
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1)C(c1ccsc1)N1CCCC1
InChIKey: RPQWTANNYCPWND-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.63, ALogP 4.9, HBA 6, HBD 2, PSA 73.49, QED 0.4
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)N5CCCC5)cc34)cc2)CC1
InChIKey: HUUXJEYKBSKWTM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.68, ALogP 5.54, HBA 6, HBD 2, PSA 73.49, QED 0.34
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccc(N4CCC(O)CC4)cc3)c2c1)C(c1ccsc1)N1CCCC1
InChIKey: JVZJRUAQICXOEP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 501.66, ALogP 5.03, HBA 6, HBD 3, PSA 84.49, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4ccc(C(=O)NCC5(N6CCOCC6)CCCCC5)cc34)cc2)CC1
InChIKey: LKZXAQZZOSZHLE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 516.69, ALogP 3.75, HBA 6, HBD 2, PSA 76.73, QED 0.52
Compound (SMILES): O=C(NC(c1ccccc1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1
InChIKey: VTYQURZUYOUAOK-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.56, ALogP 4.95, HBA 4, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): O=C(NC(c1ccccc1)C1CC1)c1ccc2[nH]nc(-c3cccc(N4CCOCC4)c3)c2c1
InChIKey: GMLXQUUAUXKYHG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 452.56, ALogP 4.95, HBA 4, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccc5)C5CC5)cc34)cc2)CC1
InChIKey: IRGIWNWHHPMOLO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 480.61, ALogP 5.58, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(OC4CCN(C)CC4)cc3)c2c1)c1ccccc1Cl
InChIKey: XEADJJXUBNVGAN-AREMUKBSSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 503.05, ALogP 6.24, HBA 4, HBD 2, PSA 70.25, QED 0.31
Compound (SMILES): O=C(NC(c1ccsc1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4CCC(O)CC4)cc3)c2c1
InChIKey: YJRRTLGCPUDCJG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 472.61, ALogP 5.13, HBA 5, HBD 3, PSA 81.25, QED 0.36
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4CCC(O)CC4)cc3)c2c1
InChIKey: GHYXABXKGBNWLA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 517.67, ALogP 3.96, HBA 6, HBD 3, PSA 93.72, QED 0.46
Compound (SMILES): O=C(CC1(N2CCOCC2)CCCCC1)Nc1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1
InChIKey: WRAAWGXBFIGQKT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 503.65, ALogP 4.43, HBA 6, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1
InChIKey: WROHCHCGJIWAPG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 503.65, ALogP 3.83, HBA 6, HBD 2, PSA 82.72, QED 0.53
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)C5CCCC5)cc34)cc2)CC1
InChIKey: VKUZMCHROLFMPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.7, ALogP 6.68, HBA 5, HBD 2, PSA 70.25, QED 0.29
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccsc5)C5CCCC5)cc34)cc2)CC1
InChIKey: AMISYPQMTJLNGZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 514.7, ALogP 6.43, HBA 5, HBD 2, PSA 70.25, QED 0.3
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccccn5)C5CCCC5)cc34)cc2)CC1
InChIKey: CQOOBCLBMYGVDE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.65, ALogP 6.01, HBA 5, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccn5)C5CCCC5)cc34)cc2)CC1
InChIKey: KTPMQAQBFZCIRN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.65, ALogP 5.76, HBA 5, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): O=CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccc5)C5CC5)cc34)cc2)CC1
InChIKey: UPBYKYBKDRDENP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.6, ALogP 5.11, HBA 4, HBD 2, PSA 87.32, QED 0.33
Compound (SMILES): O=CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccn5)C5CC5)cc34)cc2)CC1
InChIKey: GXKIHPXGVQZMIN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 495.58, ALogP 4.51, HBA 5, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccc5)C5CC5)cc34)cc2)CC1
InChIKey: WGEHOPBYUQXTMK-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 551.69, ALogP 5.04, HBA 5, HBD 2, PSA 90.56, QED 0.3
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](Oc1ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccc5)C5CC5)cc34)cc1)C2
InChIKey: IYBGHBZUXSMOKI-FCEYLIBWSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 506.65, ALogP 6.12, HBA 4, HBD 2, PSA 70.25, QED 0.32