lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2[nH]nnc2cc1-c1cc(=O)n2nc(O)c(-c3ccccn3)c2[nH]1
InChIKey: SMVYPPVYYZWGIC-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 1.74, HBA 8, HBD 3, PSA 134.08, QED 0.44
Compound (SMILES): COc1c(-c2cc(=O)n3nc(N)c(-c4ccccn4)c3[nH]2)ccc2[nH]nnc12
InChIKey: BDJYZDKNDWONRL-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 374.36, ALogP 1.61, HBA 8, HBD 3, PSA 139.87, QED 0.44
Compound (SMILES): COc1c(-c2cc(=O)n3nc(O)c(-c4ccccn4)c3[nH]2)ccc2[nH]nnc12
InChIKey: YILWFDMQQZYHMQ-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 375.35, ALogP 1.74, HBA 8, HBD 3, PSA 134.08, QED 0.44
Compound (SMILES): COc1c(-c2cc(=O)n3nc(C)c(-c4ccccn4)c3[nH]2)ccc2[nH]nnc12
InChIKey: ZDQIRQBYCHZKGO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 373.38, ALogP 2.34, HBA 7, HBD 2, PSA 113.85, QED 0.5
Compound (SMILES): CC(C)Oc1c(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)ccc2c1OCO2
InChIKey: MXDDJKSFCGSBED-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 390.4, ALogP 3.27, HBA 7, HBD 1, PSA 90.74, QED 0.58
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3OC(C)C)OCO4)[nH]c2c1-c1ccccn1
InChIKey: ARAPGPRNQFNTRC-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of human recombinant PASK using Ulight-peptide substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 404.43, ALogP 3.58, HBA 7, HBD 1, PSA 90.74, QED 0.56
Compound (SMILES): CNC(=O)Oc1ccc(-c2cc(=O)n3nc(C)c(-c4ccccn4)c3[nH]2)cc1
InChIKey: RMEAJGSQHORPAZ-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 2.78, HBA 6, HBD 2, PSA 101.38, QED 0.57
Compound (SMILES): CNC(=O)Oc1ccc(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)cc1
InChIKey: KMHZFXSIBWWWLJ-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 361.36, ALogP 2.47, HBA 6, HBD 2, PSA 101.38, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc(-c3nnco3)cc2)[nH]c2c(-c3ccccn3)cnn12
InChIKey: CAVKBKAIOSKDAW-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 356.35, ALogP 2.8, HBA 7, HBD 1, PSA 101.97, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(=O)n3ncc(-c4ccc(F)cc4)c3[nH]2)cc1
InChIKey: RDTDBZZRDSVAHM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 335.34, ALogP 3.5, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)CCO4)[nH]c2c1-c1ccccc1
InChIKey: LXZIBSHGPUWUDL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.6, HBA 4, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(=O)n3ncc(-c4ccccn4)c3[nH]2)cc1
InChIKey: FUERVLBQOQMQRF-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 318.34, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccccc3)[nH]c2c1Cc1ccc(Cl)cc1
InChIKey: RVHSRQZIOSJQRP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 349.82, ALogP 4.24, HBA 3, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccccc3)[nH]c2c1Cc1ccccc1
InChIKey: RWPTVEIGRXDTFF-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 315.38, ALogP 3.59, HBA 3, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc(OC(C)C)cc3)[nH]c2c1Cc1ccc(Cl)cc1
InChIKey: SEOZZTGAEFZRNA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 407.9, ALogP 5.03, HBA 4, HBD 1, PSA 59.39, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(=O)n3nc(C)c(Cc4ccc(Cl)cc4)c3[nH]2)c1
InChIKey: SUJWFNLQCZDSLP-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 379.85, ALogP 4.25, HBA 4, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): COC(=O)c1ccc(-c2cc(=O)n3nc(C)c(Cc4ccc(Cl)cc4)c3[nH]2)cc1
InChIKey: LUAGMQSANAOCGC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 407.86, ALogP 4.03, HBA 5, HBD 1, PSA 76.46, QED 0.52
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc(C(N)=O)cc3)[nH]c2c1Cc1ccc(Cl)cc1
InChIKey: OHNSQRVMAFFGPN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 392.85, ALogP 3.34, HBA 4, HBD 2, PSA 93.25, QED 0.56
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc(C(F)(F)F)cc3)[nH]c2c1Cc1ccc(Cl)cc1
InChIKey: BQHRCRKIQNFUHX-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 417.82, ALogP 5.26, HBA 3, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(C)c(Cc4ccccc4)c3[nH]2)cc1OC
InChIKey: DOCDSGGMTJNRDX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 3.61, HBA 5, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(C)c(Cc4ccc(Cl)cc4)c3[nH]2)cc1OC
InChIKey: NSEBYRNEYMXQMS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full length human CK2a2 expressed in insect cells incubated for 120 mins using RRRDDDSDDD substrate and [33P]-ATP by scintillation counting assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 409.87, ALogP 4.26, HBA 5, HBD 1, PSA 68.62, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CCN=C2c1sc2ccccc2c1Cl
InChIKey: XHRVMZZUZZKSKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q923J1
Assay: Inhibition of N-terminal Flag-tagged mouse TRPM7 expressed in HEK293T cells assessed as reduction in whole cell currents by whole-cell patch clamp assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.84, ALogP 4.96, HBA 3, HBD 0, PSA 21.59, QED 0.65
Compound (SMILES): Cc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@H](c1cccnc1)N2C(=O)c1ccc(O)cc1O
InChIKey: NULXZQHTQSFRHZ-JOCHJYFZSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.93, ALogP 5.25, HBA 6, HBD 2, PSA 99.44, QED 0.4
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O
InChIKey: MJTMTQQRDNWPGK-UHFFFAOYSA-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 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 301.32, ALogP 3.22, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O
InChIKey: MJTMTQQRDNWPGK-JTQLQIEISA-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 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 301.32, ALogP 3.22, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O
InChIKey: MJTMTQQRDNWPGK-SNVBAGLBSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 301.32, ALogP 3.22, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): COC(=O)CCCc1ccc(Cn2cc(C)c(=O)[nH]c2=O)cc1
InChIKey: UCTBZZFLYNKOKL-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 316.36, ALogP 1.39, HBA 5, HBD 1, PSA 81.16, QED 0.82
Compound (SMILES): Cc1cn(Cc2ccc(CSCC(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: ZFCCNMKUNICNTQ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 320.37, ALogP 1.21, HBA 5, HBD 2, PSA 92.16, QED 0.83
Compound (SMILES): Cc1cn(Cc2ccc(CCCC=O)c(F)c2)c(=O)[nH]c1=O
InChIKey: LZRTXWQFQRVHQC-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 304.32, ALogP 1.55, HBA 4, HBD 1, PSA 71.93, QED 0.65
Compound (SMILES): Cc1cn(Cc2ccc(CCCC(=O)O)c(F)c2)c(=O)[nH]c1=O
InChIKey: WCRJSBKLUKJHKQ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 320.32, ALogP 1.44, HBA 4, HBD 2, PSA 92.16, QED 0.84
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1S(N)(=O)=O
InChIKey: BXYCNACOQSAWFQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
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 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.48, ALogP 0.4, HBA 10, HBD 5, PSA 182.91, QED 0.38
Compound (SMILES): CC(C)c1cc(Cl)c(I)cc1Oc1cnc(NC(CO)CO)nc1N
InChIKey: SLFZPPMDQIQXGW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
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 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 478.72, ALogP 3, HBA 7, HBD 4, PSA 113.52, QED 0.45
Compound (SMILES): CC(C)c1cc(Cl)c(I)cc1Oc1cnc(N)nc1N
InChIKey: NMSUCFQIHHDYRP-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
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 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 404.64, ALogP 3.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)(CO)CO)nc2N)cc1I
InChIKey: JVDBFDLYRVYCCM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
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 488.33, ALogP 2.74, HBA 8, HBD 4, PSA 122.75, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCCCCC3)nc2c1
InChIKey: CRNBFDSASPQSIZ-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 347.42, ALogP 4.38, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(Cl)cc4)CC3)nc2c1
InChIKey: JFVNRPQVVVJISO-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 443.93, ALogP 6.03, HBA 4, HBD 1, PSA 66.32, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCOCC3)nc2c1
InChIKey: RVIHPCCTLCBNIH-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 335.36, ALogP 2.83, HBA 5, HBD 1, PSA 75.55, QED 0.79
Compound (SMILES): CN1CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIKey: WQLHETUGEZSAQT-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 362.43, ALogP 3.14, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): CC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIKey: TWTQQTMBJLBKKS-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 307.35, ALogP 3.82, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccn4)CC3)nc2c1
InChIKey: ALUNRJJRXDRTNS-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 412.45, ALogP 3.11, HBA 7, HBD 1, PSA 95.34, QED 0.55
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1
InChIKey: ZPXWVIFNUUUDPR-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 479.46, ALogP 4.74, HBA 6, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc5ccccc5n4)CC3)nc2c1
InChIKey: SGEDGUNHRNELJK-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 461.53, ALogP 4.87, HBA 6, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): O=C(O)c1ccc2nc(N3CCCCCC3)c(-c3ccccc3)nc2c1
InChIKey: IOQRYMVDJHUTPG-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 4.38, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc2nc(N3CCCCC3)c(-c3ccccc3)nc2c1
InChIKey: VBOLZYIAZQWHMQ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.99, HBA 4, HBD 1, PSA 66.32, QED 0.78
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(c4ccc(Cl)cc4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIKey: UKFDKTCZAAYLSR-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 461.92, ALogP 6.17, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(c4cccc(Cl)c4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIKey: UDUVOFRHBXMEAU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 461.92, ALogP 6.17, HBA 4, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): COc1ccc(C2CCN(c3nc4ccc(C(=O)O)cc4nc3-c3ccc(F)cc3)CC2)cc1
InChIKey: DKHGDKUUKKIFFR-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 457.51, ALogP 5.53, HBA 5, HBD 1, PSA 75.55, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIKey: KPDGUUJODHKQHI-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 429.46, ALogP 3.86, HBA 6, HBD 1, PSA 82.45, QED 0.53
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: UYXLKVMUTVFWMJ-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 478.47, ALogP 5.79, HBA 5, HBD 1, PSA 79.21, QED 0.4
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIKey: XNQAOBKHXBGGHD-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 495.48, ALogP 6.54, HBA 4, HBD 1, PSA 66.32, QED 0.33
Compound (SMILES): CCN(C(=O)c1cccnc1)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: XAMROIIXJPHSTA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 465.56, ALogP 5, HBA 5, HBD 1, PSA 88.08, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3CC3)cc(N3C(=O)OC[C@H]3C(C)C)c2)c(F)c1
InChIKey: QAFMSMLCHQICCA-NRFANRHFSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.46, ALogP 4.67, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3c(=O)oc4ccccc43)c2)cc1
InChIKey: AEHQLZRGGMTEMV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 450.5, ALogP 4.84, HBA 6, HBD 1, PSA 90.02, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3c(=O)oc4ccccc43)c2)cc1
InChIKey: RWHGQAGSVCDSDE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.5, ALogP 4.59, HBA 6, HBD 1, PSA 90.02, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)Cc4ccccc43)c2)cc1
InChIKey: LILYTSLDQVOVAO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 448.53, ALogP 4.91, HBA 4, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N3C(=O)Cc4ccccc43)c2)cc1
InChIKey: XUTUDMYKUNRZSS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.53, ALogP 5.16, HBA 4, HBD 1, PSA 75.19, QED 0.46
Compound (SMILES): CCN(c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1)c1cnccn1
InChIKey: DPIQLPGIJVWHPW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.54, ALogP 4.89, HBA 6, HBD 1, PSA 83.9, QED 0.44
Compound (SMILES): CCN(C(=O)c1ccncc1)c1cc(C(=O)NC(C)COC)cc(-c2ccc(C)cc2)c1
InChIKey: SPZMQVOGNHWTSI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.54, ALogP 4.49, HBA 4, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): CCN(C(=O)CC(C)C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: IMUCIQAQMMSVGT-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 444.58, ALogP 5.34, HBA 4, HBD 1, PSA 75.19, QED 0.51
Compound (SMILES): CCN(C(=O)CC(C)C)c1cc(C(=O)NC(C)CO)cc(-c2ccc(C)cc2)c1
InChIKey: SHPZKSUROHZUHN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 396.53, ALogP 4.17, HBA 3, HBD 2, PSA 69.64, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N(C)C(=O)C(C)(C)C)c2)cc1
InChIKey: PZOBNJAMURPHED-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 430.55, ALogP 4.95, HBA 4, HBD 1, PSA 75.19, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N(C)C(=O)C(C)C)c2)cc1
InChIKey: XDGFUECFABCQNQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.53, ALogP 4.56, HBA 4, HBD 1, PSA 75.19, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(NCC(=O)C3CC3)cc(C(=O)NC(C)c3cnccn3)c2)cc1
InChIKey: DNLSMIJJWCYOEP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 414.51, ALogP 4.33, HBA 5, HBD 2, PSA 83.98, QED 0.57
Compound (SMILES): CCN(C(=O)OCC(C)C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: FDHXWYFPMKMIHX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.58, ALogP 5.56, HBA 5, HBD 1, PSA 84.42, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N(C)C(=O)c3snnc3C)c2)cc1
InChIKey: JZMXQNIVQLDLRS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.57, ALogP 4.38, HBA 7, HBD 1, PSA 100.97, QED 0.45
Compound (SMILES): CCN(C(=O)OC(C)C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: NIQDWTWFPKZGHS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.55, ALogP 5.31, HBA 5, HBD 1, PSA 84.42, QED 0.53
Compound (SMILES): CCN(C(=O)C(C)C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: OQJNMDXVFKJFBT-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 430.55, ALogP 4.95, HBA 4, HBD 1, PSA 75.19, QED 0.58
Compound (SMILES): CCN(C(=O)OC)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: RFTFWFOCFDNORF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.5, ALogP 4.54, HBA 5, HBD 1, PSA 84.42, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N(C)C(=O)C(C)C)c2)cc1
InChIKey: QOVBGPLPADUXIA-INIZCTEOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.48, ALogP 3.39, HBA 3, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): CCN(C(=O)C1CCOCC1)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: WPKVXTNRSMLNFW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 472.59, ALogP 4.72, HBA 5, HBD 1, PSA 84.42, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)C(C)C)cc(C(=O)NC(C)c3cnccn3)c2)cc1
InChIKey: UNHHGKPOVBBXGY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 402.5, ALogP 4.54, HBA 4, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N(C)C(=O)C3CCOCC3)c2)cc1
InChIKey: QOLZRZRQMKNHOW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 458.56, ALogP 4.33, HBA 5, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cc(N(C)C(=O)N2CCOCC2)c1)c1cnccn1
InChIKey: NWEZLYUBOKAIPB-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 479.97, ALogP 4.18, HBA 5, HBD 1, PSA 87.66, QED 0.59
Compound (SMILES): CCNC(=O)N(C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(Cl)cc2)c1
InChIKey: BTNGTASORYIKPR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 437.93, ALogP 4.45, HBA 4, HBD 2, PSA 87.22, QED 0.6
Compound (SMILES): CCC(C)C(=O)N(C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: BLZQWRAKNOTFBP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 430.55, ALogP 4.95, HBA 4, HBD 1, PSA 75.19, QED 0.58
Compound (SMILES): CCC(CC)C(=O)N(C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: VAZGDZPEYDHYFX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 444.58, ALogP 5.34, HBA 4, HBD 1, PSA 75.19, QED 0.51
Compound (SMILES): CCC(C)(C)C(=O)N(C)c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: HERPYDFDFUMEOE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 444.58, ALogP 5.34, HBA 4, HBD 1, PSA 75.19, QED 0.53
Compound (SMILES): CCN(C(=O)C(C)C)c1cc(C(=O)N[C@@H](C)CO)cc(-c2ccc(C)cc2)c1
InChIKey: ZYFHKYCLPSCMBR-KRWDZBQOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 382.5, ALogP 3.78, HBA 3, HBD 2, PSA 69.64, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(N(C)C(=O)C3CCCC3)c2)cc1
InChIKey: AVJHAFZIOVCPEU-KRWDZBQOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.52, ALogP 3.93, HBA 3, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N(C)C(=O)C3CCCC3)c2)cc1
InChIKey: KLGIZOSKVUTDNE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.56, ALogP 5.1, HBA 4, HBD 1, PSA 75.19, QED 0.58
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2cc(C)cs2)cc(-c2ccc(C)cc2)c1
InChIKey: VJYSUTQTTVEBQM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 422.55, ALogP 5.05, HBA 4, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2ccc(C)s2)cc(-c2ccc(C)cc2)c1
InChIKey: MOJPVOYRZJKKGU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.55, ALogP 5.05, HBA 4, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2ccco2)cc(-c2ccc(C)cc2)c1
InChIKey: PWZNPPYPJSCGDI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 392.46, ALogP 4.27, HBA 4, HBD 2, PSA 80.57, QED 0.63
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2cccs2)cc(-c2ccc(C)cc2)c1
InChIKey: UMQYUULIHXTDGS-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 408.52, ALogP 4.74, HBA 4, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2ccccc2)cc(-c2ccc(C)cc2)c1
InChIKey: RPVLLMXTTVZPMM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 402.49, ALogP 4.68, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2ccccn2)cc(-c2ccc(C)cc2)c1
InChIKey: CGFKGHBXIWQXSX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 403.48, ALogP 4.07, HBA 4, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)C2CCCCC2)cc(-c2ccc(C)cc2)c1
InChIKey: VMNIHWGWCFAMOQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 408.54, ALogP 4.95, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2ccc(C)cc2C)cc(-c2ccc(C)cc2)c1
InChIKey: BRNSPXPSTMHZSI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.55, ALogP 5.3, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2ccc(F)cc2Cl)cc(-c2ccc(C)cc2)c1
InChIKey: ROCYMEUUTRYGML-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 454.93, ALogP 5.47, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2Cl)cc(-c2ccc(C)cc2)c1
InChIKey: ZCUFELTZVDRROX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 504.94, ALogP 6.35, HBA 3, HBD 2, PSA 67.43, QED 0.39
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2cscn2)cc(-c2ccc(C)cc2)c1
InChIKey: ORNHUCCRRFPKHE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 409.51, ALogP 4.14, HBA 5, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2c(-c3ccccc3)noc2C)cc(-c2ccc(C)cc2)c1
InChIKey: CGVFCWJNMCZBFK-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 483.57, ALogP 5.64, HBA 5, HBD 2, PSA 93.46, QED 0.34
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2nc(C)oc2C)cc(-c2ccc(C)cc2)c1
InChIKey: VYYKDMNBXLSXHL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 421.5, ALogP 4.28, HBA 5, HBD 2, PSA 93.46, QED 0.59
Compound (SMILES): COCC(C)NC(=O)c1cc(NC(=O)c2sccc2C)cc(-c2ccc(C)cc2)c1
InChIKey: KXRKIVGFNKHJJM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.55, ALogP 5.05, HBA 4, HBD 2, PSA 67.43, QED 0.56