lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2c(-c3ncccc3F)cnn12
InChIKey: PNVWHXFSWIHSNG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 350.31, ALogP 2.62, HBA 6, HBD 1, PSA 81.51, QED 0.6
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc(Cl)cc3F)[nH]c2c1-c1ccccn1
InChIKey: OCBXMRICEFFCNS-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 355.76, ALogP 3.13, HBA 5, HBD 2, PSA 89.07, QED 0.58
Compound (SMILES): CCc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccn1
InChIKey: WIVHCLWNIWXVBX-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST-tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells using MBP protein substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 3.04, HBA 6, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc3[nH]ncc3c2)[nH]c2c(-c3ccccn3)cnn12
InChIKey: FIMQJPWJJBZPQW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 328.34, ALogP 2.63, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccc4[nH]ncc4c3)[nH]c2c1-c1ccccn1
InChIKey: KFWDXIXQNPFMPU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of N-terminal GST tagged human recombinant PASK kinase domain (879 to 1323 residues) expressed in insect cells incubated for 120 mins using myelin basic protein as substrate and [33P]-ATP by scintillation counting based ATP radiochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 343.35, ALogP 2.21, HBA 6, HBD 3, PSA 117.75, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OC(F)(F)O3)[nH]c2c(-c3ccccn3)cnn12
InChIKey: BHFRRNINPQEENQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 368.3, ALogP 3.07, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): CCNc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccn1
InChIKey: FOZSFALIBPHTBM-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 2.91, HBA 7, HBD 2, PSA 93.54, QED 0.57
Compound (SMILES): C[C@H]1CCc2cc(C(=O)N(C)Cc3ccc4nccnc4c3)ccc2N1C(=O)c1ccc(O)cc1O
InChIKey: XFLXHBRVXWEPCZ-KRWDZBQOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.54, ALogP 4.29, HBA 6, HBD 2, PSA 106.86, QED 0.45
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1cccc(Cl)c1O
InChIKey: ABJNKFPJTYZZNS-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 301.77, ALogP 3.85, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CC1CCc2ccccc2C1NC(=O)c1cccc(O)c1O
InChIKey: XTNGMKYCGHEZCK-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.35, ALogP 3.15, HBA 3, HBD 3, PSA 69.56, QED 0.75
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)c1cccc(F)c1
InChIKey: VWOCXPIIRSDILN-MRXNPFEDSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 269.32, ALogP 3.63, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)c1cc(O)ccc1O
InChIKey: CHQZTZAAWGSMSD-OAHLLOKOSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 283.33, ALogP 2.91, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): Cc1nocc1C(=O)N[C@@H]1CCCc2ccccc21
InChIKey: FRSLVDVLRATTTO-CQSZACIVSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 256.31, ALogP 2.79, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1oncc1C(=O)N[C@@H]1CCCc2ccccc21
InChIKey: ZDQLDACWUFQTPW-CQSZACIVSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 256.31, ALogP 2.79, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1c(F)c(F)c(C(=O)NC(C)C(C)C)c(F)c1F
InChIKey: AWCOWASAPCYANC-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 277.26, ALogP 3.33, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1c(F)c(F)c(C(=O)NC(C)C(C)(C)C)c(F)c1F
InChIKey: BFCZYAVQTFIPAJ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 291.29, ALogP 3.72, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC1CCCCC1NC(=O)c1cccc(OC(F)(F)F)c1
InChIKey: NIKZWMOHINLYGO-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 301.31, ALogP 3.89, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C(N[C@@H]1CCCc2ccccc21)c1cccc(Cl)c1O
InChIKey: ABJNKFPJTYZZNS-OAHLLOKOSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.77, ALogP 3.85, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(NC1CCCc2c(O)cccc21)c1cccc(Cl)c1O
InChIKey: VUBFYWKSVHITEZ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 317.77, ALogP 3.56, HBA 3, HBD 3, PSA 69.56, QED 0.79
Compound (SMILES): CC1CCC(NC(=O)c2cccc(Cl)c2O)c2ccccc21
InChIKey: YGMBEICXHIDISW-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 315.8, ALogP 4.41, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CCCC2NC(=O)c1cccc(Cl)c1O
InChIKey: KFWFFDXFUSPCRV-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 331.8, ALogP 3.86, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): Cc1nocc1C(=O)NC1c2ccccc2CCC1C
InChIKey: SDXNKRQYZYBVOL-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 270.33, ALogP 3.04, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CC1CCc2ccccc2C1NC(=O)c1ccccc1O
InChIKey: XLLNENIOIULSIV-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 281.36, ALogP 3.45, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1cccc2c1CCCC2NC(=O)c1cccc(O)c1O
InChIKey: CCJFBUOHWPLVNL-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 313.35, ALogP 2.91, HBA 4, HBD 3, PSA 78.79, QED 0.76
Compound (SMILES): Cc1nocc1C(=O)NC1CCC(C)c2ccccc21
InChIKey: SRHGDNRSAZYWAN-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 270.33, ALogP 3.35, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): COc1cccc2c1CCCC2NC(=O)c1conc1C
InChIKey: DGPBBPXGXHDOBA-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 286.33, ALogP 2.8, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N[C@H]1CCCc2ccccc21
InChIKey: AZFWBEORDSYVAA-KRWDZBQOSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 299.8, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@H]1CCCc2ccccc21
InChIKey: FJQQRAPQEJQHOR-KRWDZBQOSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 279.38, ALogP 4.11, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(C(C)C)C(C)C)cc1
InChIKey: NKRSJPHLOLDLKM-DHZHZOJOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 275.39, ALogP 3.51, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)/C=C/c1ccc(OC)cc1
InChIKey: UUPFPPKQWYXOFQ-JOZWUWCOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 305.37, ALogP 2.41, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): CCCCC(NC(=O)/C=C/c1ccc(OC)cc1)C(=O)OC
InChIKey: JFQYWMLSWBXKGC-FMIVXFBMSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CC(CCc1ccccc1)NC(=O)/C=C/c1cccs1
InChIKey: UFYPQMSYIGRYNO-VAWYXSNFSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 285.41, ALogP 3.9, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCCC(CCC)NC(=O)/C=C/c1ccc(OC)cc1
InChIKey: FDALLDBIRFEWSC-JLHYYAGUSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 275.39, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CCCC(CCC)NC(=O)/C=C/c1cccs1
InChIKey: WDJCLYDFEGUBKX-MDZDMXLPSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 251.4, ALogP 3.85, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCC(CC)NC(=O)/C=C/c1ccc(OC)cc1
InChIKey: SPXCFGAFVLQEJK-DHZHZOJOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 247.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCOc1ccc(/C=C/C(=O)N[C@@H](COC)CC(C)C)cc1
InChIKey: WDFOCRABEBXJBI-YCABEKBOSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 305.42, ALogP 3.28, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): CCC/C=C\C(=O)NC(CCC)CCC
InChIKey: LTBOHMCYDZVLKI-FLIBITNWSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 211.35, ALogP 3.43, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)/C=C/c1ccsc1
InChIKey: QSPTWPRBVFTFJP-ZYOFXKKJSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 281.38, ALogP 2.47, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3C(C)C)nc1
InChIKey: FABMVQLQGLGIOW-AWEZNQCLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 3.1, HBA 5, HBD 2, PSA 80.04, QED 0.74
Compound (SMILES): C#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1O
InChIKey: PAWGQOGEMNSJDJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 284.32, ALogP 2.24, HBA 6, HBD 3, PSA 107.28, QED 0.75
Compound (SMILES): C#Cc1cc(Oc2cnc(NCCO)nc2N)c(C(C)C)cc1OC
InChIKey: OLSSCUJJAVUSNC-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 342.4, ALogP 2.37, HBA 7, HBD 3, PSA 102.52, QED 0.66
Compound (SMILES): C#Cc1cc(Oc2cnc(NC(C)CO)nc2N)c(C(C)C)cc1OC
InChIKey: MUCMDRXYZHIUDI-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 356.43, ALogP 2.76, HBA 7, HBD 3, PSA 102.52, QED 0.66
Compound (SMILES): C#Cc1cc(Oc2cnc(NCC(C)O)nc2N)c(C(C)C)cc1OC
InChIKey: SMYXTUJAKCICFP-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 356.43, ALogP 2.76, HBA 7, HBD 3, PSA 102.52, QED 0.66
Compound (SMILES): C#Cc1cc(Oc2cnc(NC(CO)CO)nc2N)c(C(C)C)cc1OC
InChIKey: LPGLKUSOHYEFPE-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 372.43, ALogP 1.73, HBA 8, HBD 4, PSA 122.75, QED 0.52
Compound (SMILES): C#Cc1cc(Oc2cnc(NCCCO)nc2N)c(C(C)C)cc1OC
InChIKey: OMDBVCZSXWMPDH-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.43, ALogP 2.76, HBA 7, HBD 3, PSA 102.52, QED 0.49
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(=O)C(C)C)nc2N)cc1I
InChIKey: UVADKIPIQNNHRJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 470.31, ALogP 4.18, HBA 6, HBD 2, PSA 99.36, QED 0.62
Compound (SMILES): CC(C)c1cc2ncccc2cc1Oc1cnc(N)nc1N
InChIKey: QZOBTPAJFDZKGE-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.35, ALogP 3.1, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCOCC3)cc(-c3scnc3C)c2)cc1
InChIKey: KUFCUTXKTVEAKW-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.59, ALogP 4.54, HBA 5, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): O=C(CNc1cccc(F)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: LTPOSEQWPRIOGM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.37, ALogP 3.36, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): COc1cc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: BTCQZFBDLCTJNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.85, ALogP 3.89, HBA 6, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): O=C(CNc1cccc(Cl)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: YVDTZZBDFFEFKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 357.83, ALogP 3.88, HBA 5, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: YJJUWEQVCJXIPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 357.83, ALogP 3.88, HBA 5, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): Nc1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: FFNTUEXHFXKFTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 338.4, ALogP 2.81, HBA 6, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): O=C(CNc1ccc2[nH]ncc2c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: XYLPPAUDPGNXNI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 363.41, ALogP 3.1, HBA 6, HBD 4, PSA 111.38, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: OYFMCTJAJOQUMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 416.49, ALogP 2.59, HBA 7, HBD 4, PSA 128.87, QED 0.38
Compound (SMILES): O=C(CNc1ccc2cn[nH]c2c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: WYHDWGBEHMLGBC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.41, ALogP 3.1, HBA 6, HBD 4, PSA 111.38, QED 0.39
Compound (SMILES): O=C(CNc1ccccc1)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: GWVIAICRRQXYCV-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 391.38, ALogP 4.24, HBA 5, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): Cc1cc2[nH]ncc2c2sc(NC(=O)CNc3ccccc3)nc12
InChIKey: NJFACZYFDXJKON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 337.41, ALogP 3.53, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CCC(=O)Nc1cc(NC(C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
InChIKey: HCPRSMOENBWIIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 573, ALogP 6.99, HBA 6, HBD 4, PSA 111.8, QED 0.17
Compound (SMILES): Cc1ccc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)cc1
InChIKey: UMUWRRNZZXKOAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 365.46, ALogP 4.31, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): COc1ccc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)cc1
InChIKey: FEDBUUAEZQTLPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.46, ALogP 4.01, HBA 6, HBD 3, PSA 91.93, QED 0.49
Compound (SMILES): CC(C)(Nc1cccc(F)c1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: PSLWACJBQOMLFU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 369.43, ALogP 4.14, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CC(C)(Nc1cccc(F)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: DAXHETJCFXHCGP-UHFFFAOYSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.42, ALogP 5.16, HBA 5, HBD 3, PSA 82.7, QED 0.39
Compound (SMILES): CC(C)(Nc1ccc(F)c(F)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: CZSBCKJIACNEDI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 455.41, ALogP 5.3, HBA 5, HBD 3, PSA 82.7, QED 0.36
Compound (SMILES): CC(C)(Nc1ccc(F)cc1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: RSRKFXROJZFOAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.42, ALogP 5.16, HBA 5, HBD 3, PSA 82.7, QED 0.39
Compound (SMILES): CC(C)(Nc1cccc(NS(C)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: SLEACXKEUFFZPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 512.54, ALogP 4.39, HBA 7, HBD 4, PSA 128.87, QED 0.3
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(NC(=O)C2CC2)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ISBMMEQKVMLOCZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 536.97, ALogP 6.02, HBA 6, HBD 4, PSA 111.8, QED 0.24
Compound (SMILES): CC(C)(Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: WAGKTJSLNCUXJM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 475.46, ALogP 4.19, HBA 6, HBD 5, PSA 131.35, QED 0.27
Compound (SMILES): CC(C)(Nc1ccc(Cl)cc1C(=O)NCC(N)=O)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: DFCKYOMLELNQJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 553.95, ALogP 3.89, HBA 7, HBD 5, PSA 154.89, QED 0.23
Compound (SMILES): CC(C)(Nc1ccc(Cl)c(NC(=O)OCCO)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: RUQCKUPFMSPOOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 556.95, ALogP 5.21, HBA 8, HBD 5, PSA 141.26, QED 0.21
Compound (SMILES): CNC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
InChIKey: YCWRVLHIXKSYQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 525.94, ALogP 5.43, HBA 6, HBD 5, PSA 123.83, QED 0.24
Compound (SMILES): CC(C)(Nc1ccc(Cl)nc1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: ZAVTUNDLFXKBOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 454.87, ALogP 5.07, HBA 6, HBD 3, PSA 95.59, QED 0.37
Compound (SMILES): CON(C)C(=O)c1cc(Cl)ccc1NC(C)(C)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
InChIKey: WMTBTJNFWSQASI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 540.96, ALogP 5.31, HBA 7, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): O=C(CNc1ccccc1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: RJHCSTPLDKBDIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 323.38, ALogP 3.22, HBA 5, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): O=C(CNc1ccc(F)cc1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: PBTRJCXITCUKHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 341.37, ALogP 3.36, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: QILDHEURHSGJQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 380.43, ALogP 3.18, HBA 6, HBD 4, PSA 111.8, QED 0.42
Compound (SMILES): COc1cccc(NC(CC(N)=O)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1
InChIKey: OUQJVOKQUDFUHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 410.46, ALogP 2.48, HBA 7, HBD 4, PSA 135.02, QED 0.37
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1CCCN1c1ccc(Cl)cc1
InChIKey: WPUAUVLQGGVTCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.89, ALogP 4.43, HBA 5, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CCC1
InChIKey: JIUQQBHMLCPYSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 397.89, ALogP 4.8, HBA 5, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CCCC1
InChIKey: NDXNILZHRORWQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 411.92, ALogP 5.19, HBA 5, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CCCCC1
InChIKey: MUZVHXFGAFSONK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagged human full length Cyclin B expressed in Sf21 cells
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 425.95, ALogP 5.58, HBA 5, HBD 3, PSA 82.7, QED 0.4
Compound (SMILES): CC(C)OC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl
InChIKey: WXUROLRKIQYKKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.95, ALogP 4.97, HBA 7, HBD 3, PSA 109, QED 0.34
Compound (SMILES): CCCC(CC(C)C)NC(=O)c1ccc(OCC)c(C)c1
InChIKey: MAYNFBRAXHUXND-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.44, ALogP 4.34, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(SC)cc1
InChIKey: AJGDJERGGFTLHW-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 265.42, ALogP 4.11, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)cc1
InChIKey: GWVGROVLTTVHKF-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 326.18, ALogP 4.26, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CC(C)C(NC(=O)c1c(O)cccc1O)C(C)C
InChIKey: LWOQISQSCNHGQI-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 251.33, ALogP 2.51, HBA 3, HBD 3, PSA 69.56, QED 0.77
Compound (SMILES): Cc1c(F)c(F)c(C(=O)NC2CCCCCC2)c(F)c1F
InChIKey: JGBAQQHGWIZYTD-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.3, ALogP 4, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CC1CCCCC1NC(=O)c1cc(F)cc(Cl)c1
InChIKey: LPAZGVFYMWFTOY-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 269.75, ALogP 3.79, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1c(Cl)cccc1Cl
InChIKey: KAZANHGJRNLSEA-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.22, ALogP 4.8, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC1CCc2ccccc2C1NC(=O)c1cccc(Cl)c1O
InChIKey: MBGFFYGMIRQHJW-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 315.8, ALogP 4.1, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CCC(CC)NC(=O)Nc1ccc(OC)cc1OC
InChIKey: MKPYVVGZGXAJKF-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 266.34, ALogP 3.01, HBA 3, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CCOc1ccc(CNC(=O)C(=O)NCCc2ccc(C)cn2)c(OC)c1
InChIKey: LOKOIMZGPAZXJU-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.44, ALogP 1.77, HBA 5, HBD 2, PSA 89.55, QED 0.69
Compound (SMILES): CCC(NC(=O)c1ccc(OC)c(C)c1)C(C)C
InChIKey: KXXUKYJRQGOCON-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 249.35, ALogP 3.17, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCC[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)OC
InChIKey: ZXFHIDDMCXJWLP-LLVKDONJSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 293.32, ALogP 1.88, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): CCC(NC(=O)c1cc2cc(OC)ccc2o1)C(C)C
InChIKey: ZQRXBEISTIOTPZ-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 275.35, ALogP 3.61, HBA 3, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: PRQPWTUAFWLRJS-UHFFFAOYSA-N
Target: T1R1/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX1
Assay: Agonist activity at human T1R1/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 310.18, ALogP 4.64, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)N1CCc2ccccc2C1
InChIKey: ZNKMDRYIMHADOQ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 300.79, ALogP 4.24, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1ccc(OC(C)C(=O)[O-])cc1.[Na+]
InChIKey: SKORRGYRKQDXRS-UHFFFAOYSA-M
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Inhibition of human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15/i1 assessed as EC50 for saccharin-induced response at 10 uM (Rvb = 42 +/- 3 uM)
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 196.2, ALogP 1.55, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2ccc(F)c(Cl)c2)c(OC)c1
InChIKey: IAMRBMAHRYUKFR-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.72, ALogP 3.75, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COc1c(Cl)ccc(Cl)c1C(=O)Nc1ccc(C)cc1C
InChIKey: LMYGHJZQDHRZFC-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 324.21, ALogP 4.87, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCc1cccc(NC(=O)c2c(C)cccc2OC)c1
InChIKey: GZICQPXOXDKMDH-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 269.34, ALogP 3.82, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): Cc1cc(Br)cc(C)c1NC(=O)N1Cc2ccccc2C1
InChIKey: LCGQDDFQGZDTEC-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 345.24, ALogP 4.61, HBA 1, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)N1Cc2ccccc2C1
InChIKey: UGIUORRPDYXTCQ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 297.31, ALogP 3.45, HBA 3, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N1Cc2ccccc2C1
InChIKey: NGHCUWDIYHFKMK-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 274.27, ALogP 3.51, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1c(NC(=O)N2Cc3ccccc3C2)cccc1[N+](=O)[O-]
InChIKey: KKRDVCJRKOFMCJ-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TE23
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.31, ALogP 3.45, HBA 3, HBD 1, PSA 75.48, QED 0.68