lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4cnc(C)nc4)c3C2)c(C#N)c1
InChIKey: HSYVWQMMHPZSAM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 371.45, ALogP 2.93, HBA 7, HBD 1, PSA 90.62, QED 0.75
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(-n5cncn5)c4)c3C2)c(C#N)c1
InChIKey: VBGYUQHZGFCORX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 436.52, ALogP 3.72, HBA 8, HBD 1, PSA 95.55, QED 0.51
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: HVJRUCHDMRKOFD-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1676 nM (pChEMBL 5.78000020980835)
Descriptors: MW 444.5, ALogP 3.25, HBA 8, HBD 2, PSA 124.26, QED 0.56
Compound (SMILES): COc1ccc([C@@H](CC(N)=O)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: CVUALUCLSVYHKA-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 443.51, ALogP 2.65, HBA 8, HBD 2, PSA 130.05, QED 0.57
Compound (SMILES): COc1ccc([C@@H](CC(=O)N(C)C)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: ZAQCLAWVZDLXFA-JOCHJYFZSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 2211 nM (pChEMBL 5.659999847412109)
Descriptors: MW 471.57, ALogP 3.25, HBA 8, HBD 1, PSA 107.27, QED 0.56
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccn4ccnc4c3)c2C1
InChIKey: RWDLAWFZWCCWPB-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.89, ALogP 3.82, HBA 7, HBD 1, PSA 82.14, QED 0.55
Compound (SMILES): Cc1ncc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: KKCKQAQSHHVSCO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 391.87, ALogP 3.27, HBA 7, HBD 1, PSA 90.62, QED 0.73
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](CO)c4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1
InChIKey: RXZNFBASJKIFOC-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 454.46, ALogP 3.78, HBA 7, HBD 2, PSA 97.96, QED 0.61
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(N[C@H](CO)c3ccc(C(F)(F)F)nc3)c2C1
InChIKey: GFBLDLQXQPTUGY-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 474.87, ALogP 4.12, HBA 7, HBD 2, PSA 97.96, QED 0.57
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(F)c4)c3C2)c(C#N)c1
InChIKey: NTNQBRZBMXLLSB-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 387.46, ALogP 4.28, HBA 5, HBD 1, PSA 64.84, QED 0.72
Compound (SMILES): CSc1cc(CNc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)ccc1C
InChIKey: QQLWOWLPRQTDCM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.57, ALogP 4.86, HBA 6, HBD 1, PSA 64.84, QED 0.6
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(Cl)c(-n5cnnc5)c4)c3C2)c(C#N)c1
InChIKey: KVPJWYRZJZEFAA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 456.94, ALogP 4.07, HBA 8, HBD 1, PSA 95.55, QED 0.48
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3cccc(-n4cnnc4)c3)c2C1
InChIKey: WCJJIANNMBQADZ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 442.91, ALogP 3.76, HBA 8, HBD 1, PSA 95.55, QED 0.5
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc(Cl)c(-n4cnnc4)c3)c2C1
InChIKey: YEZMTVSPNRFAKT-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 477.36, ALogP 4.41, HBA 8, HBD 1, PSA 95.55, QED 0.46
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4cccc(-n5cnnc5)c4)c3C2)c(C#N)c1
InChIKey: GFGDFRVNTCOLEO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 422.5, ALogP 3.41, HBA 8, HBD 1, PSA 95.55, QED 0.53
Compound (SMILES): COc1ncc(CNc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)c(N)n1
InChIKey: UKVBYTFAVWLLPI-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.46, ALogP 2.21, HBA 9, HBD 2, PSA 125.87, QED 0.66
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(I)c4)c3C2)c(C#N)c1
InChIKey: AFYIVHVQSPKIIO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 495.37, ALogP 4.74, HBA 5, HBD 1, PSA 64.84, QED 0.53
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(C#N)c4)c3C2)c(C#N)c1
InChIKey: GTPJJQXRIXBAFQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.48, ALogP 4.01, HBA 6, HBD 1, PSA 88.63, QED 0.72
Compound (SMILES): COc1ncc([C@@H](C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: DEYKZLFOASXYJB-CYBMUJFWSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 421.89, ALogP 3.54, HBA 8, HBD 1, PSA 99.85, QED 0.67
Compound (SMILES): COc1ncc([C@@H](C)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: OSQOURHXWJQPNS-OAHLLOKOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 401.47, ALogP 3.19, HBA 8, HBD 1, PSA 99.85, QED 0.7
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIKey: UJHXUPBOVGTOGR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 447.56, ALogP 3.54, HBA 7, HBD 1, PSA 98.98, QED 0.64
Compound (SMILES): Cl.Cl.Cl.Cl.Cn1c(N2CCN[C@@H](c3ccc(N4CCN(c5ccccc5)CC4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: BVHJQIRXJQNLMX-VSZUHEEPSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 525.63, ALogP 3.46, HBA 8, HBD 1, PSA 69.53, QED 0.43
Compound (SMILES): COc1ncc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: QNHMPCGUVCJNLG-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.47, ALogP 2.16, HBA 9, HBD 2, PSA 120.08, QED 0.62
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4cnc(C(C)C)nc4)c3C2)c(C#N)c1
InChIKey: SEUOQQWVKWQBQA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1346 nM (pChEMBL 5.869999885559082)
Descriptors: MW 399.5, ALogP 3.74, HBA 7, HBD 1, PSA 90.62, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(N[C@H](CCO)c3ccc(C(F)F)nc3)c2C1
InChIKey: LAKQJAHJFOBGJH-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 470.91, ALogP 4.43, HBA 7, HBD 2, PSA 97.96, QED 0.53
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(N5CCOCC5)c4)c3C2)c(C#N)c1
InChIKey: LLNHATOQNPRUDF-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 454.58, ALogP 3.98, HBA 7, HBD 1, PSA 77.31, QED 0.62
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1
InChIKey: MPEWWUPGWDTWHF-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 468.48, ALogP 4.17, HBA 7, HBD 2, PSA 97.96, QED 0.56
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@@H](CCO)c4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1
InChIKey: MPEWWUPGWDTWHF-IBGZPJMESA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 5419 nM (pChEMBL 5.269999980926514)
Descriptors: MW 468.48, ALogP 4.17, HBA 7, HBD 2, PSA 97.96, QED 0.56
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](C)c4cnc(C)nc4)c3C2)c(C#N)c1
InChIKey: GPAJMPPOAYJSIV-OAHLLOKOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.48, ALogP 3.49, HBA 7, HBD 1, PSA 90.62, QED 0.73
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4cnc(C)nc4)c3C2)c(C#N)c1
InChIKey: GPAJMPPOAYJSIV-HNNXBMFYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 3797 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.48, ALogP 3.49, HBA 7, HBD 1, PSA 90.62, QED 0.73
Compound (SMILES): COc1ncc(CNc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: LJLPOPGWBVSIFR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 387.45, ALogP 2.63, HBA 8, HBD 1, PSA 99.85, QED 0.71
Compound (SMILES): COc1ncc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: DRKKSNGJFWQKKN-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 407.87, ALogP 2.98, HBA 8, HBD 1, PSA 99.85, QED 0.69
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](CO)c4ccc(C(F)F)nc4)c3C2)c(C#N)c1
InChIKey: BMCTVDCQKVLDDX-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 436.47, ALogP 3.7, HBA 7, HBD 2, PSA 97.96, QED 0.61
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(Cl)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIKey: GJNGWVFEUIDZQY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.98, ALogP 3.89, HBA 7, HBD 1, PSA 98.98, QED 0.61
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(N[C@H](CO)c3ccc(C(F)F)nc3)c2C1
InChIKey: RVLOLKBIGXHKSR-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 456.88, ALogP 4.04, HBA 7, HBD 2, PSA 97.96, QED 0.58
Compound (SMILES): Cc1ncc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: CYOUZCALCGKRHO-LJQANCHMSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 421.89, ALogP 2.81, HBA 8, HBD 2, PSA 110.85, QED 0.65
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](CO)c4cnc(C)nc4)c3C2)c(C#N)c1
InChIKey: HDTMYJRQEISETD-HXUWFJFHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 401.47, ALogP 2.46, HBA 8, HBD 2, PSA 110.85, QED 0.67
Compound (SMILES): Cc1ncc([C@@H](C)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: TUMSCSOLPJVQMO-CYBMUJFWSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 405.89, ALogP 3.84, HBA 7, HBD 1, PSA 90.62, QED 0.7
Compound (SMILES): Cc1ccc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cc1S(C)(=O)=O
InChIKey: ACBYIIVYPXEGQW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 467.98, ALogP 3.89, HBA 7, HBD 1, PSA 98.98, QED 0.61
Compound (SMILES): CC(=O)OCC[C@@H](Nc1ncnc2c1CN(c1ccc(C)cc1C#N)CC2)c1ccc(C(F)(F)F)nc1
InChIKey: BIWOHBJNIWPIDF-OAQYLSRUSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 510.52, ALogP 4.74, HBA 8, HBD 1, PSA 104.03, QED 0.45
Compound (SMILES): Cn1c(N2CCO[C@@H](c3cc4ccccc4o3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: VSICKECYUMRFKB-HXUWFJFHSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.42, ALogP 3.31, HBA 7, HBD 0, PSA 73.39, QED 0.52
Compound (SMILES): Cn1c(N2CCO[C@@H](c3c(F)cccc3Cl)C2)nc(-c2ccncc2F)cc1=O
InChIKey: OQDGSVLOMKXUIY-QGZVFWFLSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 418.83, ALogP 3.35, HBA 6, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): Cl.Cl.Cl.Cn1c(N2CCN[C@@H](c3ccc(N4CCCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: AWGCGZQUGMSCBS-SDNLDKQXSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 448.55, ALogP 3.12, HBA 7, HBD 1, PSA 66.29, QED 0.66
Compound (SMILES): COc1ncc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: JZIRDRLBEFJTOM-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 437.89, ALogP 2.51, HBA 9, HBD 2, PSA 120.08, QED 0.6
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc5nccnc5c4)c3C2)c(C#N)c1
InChIKey: CTSWGKHAONRRHA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.48, ALogP 3.77, HBA 7, HBD 1, PSA 90.62, QED 0.55
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc5ccccc5n4)c3C2)c(C#N)c1
InChIKey: LIYMNFANECXSMU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 406.49, ALogP 4.38, HBA 6, HBD 1, PSA 77.73, QED 0.54
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc5cc[nH]c5c4)c3C2)c(C#N)c1
InChIKey: BEWVSTIRWSWSRV-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 2163 nM (pChEMBL 5.670000076293945)
Descriptors: MW 394.48, ALogP 4.31, HBA 5, HBD 2, PSA 80.63, QED 0.54
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc5c(c4)OCO5)c3C2)c(C#N)c1
InChIKey: XPCVTIPTPXJKOD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 399.45, ALogP 3.56, HBA 7, HBD 1, PSA 83.3, QED 0.72
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NC(C)c4ccc5c(c4)OCO5)c3C2)c(C#N)c1
InChIKey: PFTSILFRTYLFOO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.48, ALogP 4.12, HBA 7, HBD 1, PSA 83.3, QED 0.69
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc4nccnc4c3)c2C1
InChIKey: OYIXTVJLUHMRDZ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 427.9, ALogP 4.12, HBA 7, HBD 1, PSA 90.62, QED 0.52
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NC(C)c4cnccn4)c3C2)c(C#N)c1
InChIKey: DDHBJPXDGDYUCA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 371.45, ALogP 3.18, HBA 7, HBD 1, PSA 90.62, QED 0.75
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NC(C)c4ccc5nccnc5c4)c3C2)c(C#N)c1
InChIKey: FJEGDSNOOKRLRP-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 421.51, ALogP 4.34, HBA 7, HBD 1, PSA 90.62, QED 0.52
Compound (SMILES): COc1ncc([C@H](C)Nc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: OSQOURHXWJQPNS-HNNXBMFYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 5363 nM (pChEMBL 5.269999980926514)
Descriptors: MW 401.47, ALogP 3.19, HBA 8, HBD 1, PSA 99.85, QED 0.7
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NC(C)c4ccc(Cl)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIKey: IUVDXBRGFXCMBT-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 482.01, ALogP 4.45, HBA 7, HBD 1, PSA 98.98, QED 0.57
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc5c(c4)OCO5)c3C2)c(C#N)c1
InChIKey: PFTSILFRTYLFOO-MRXNPFEDSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 413.48, ALogP 4.12, HBA 7, HBD 1, PSA 83.3, QED 0.69
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4ccc5c(c4)OCO5)c3C2)c(C#N)c1
InChIKey: PFTSILFRTYLFOO-INIZCTEOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 7074 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.48, ALogP 4.12, HBA 7, HBD 1, PSA 83.3, QED 0.69
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NC(C)c4ccc(C)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIKey: KVLCLPVYVJIJBX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 461.59, ALogP 4.1, HBA 7, HBD 1, PSA 98.98, QED 0.61
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc5cccnc5c4)c3C2)c(C#N)c1
InChIKey: PZMBMCKGANNYSX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.49, ALogP 4.38, HBA 6, HBD 1, PSA 77.73, QED 0.54
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc(Cl)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIKey: IUVDXBRGFXCMBT-MRXNPFEDSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.01, ALogP 4.45, HBA 7, HBD 1, PSA 98.98, QED 0.57
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4ccc(Cl)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIKey: IUVDXBRGFXCMBT-INIZCTEOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 4546 nM (pChEMBL 5.340000152587891)
Descriptors: MW 482.01, ALogP 4.45, HBA 7, HBD 1, PSA 98.98, QED 0.57
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc5nccnc5c4)c3C2)c(C#N)c1
InChIKey: FJEGDSNOOKRLRP-QGZVFWFLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 421.51, ALogP 4.34, HBA 7, HBD 1, PSA 90.62, QED 0.52
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4ccc5nccnc5c4)c3C2)c(C#N)c1
InChIKey: FJEGDSNOOKRLRP-KRWDZBQOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.51, ALogP 4.34, HBA 7, HBD 1, PSA 90.62, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cccnc2)c1F
InChIKey: XNCUTAOOUAZFRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.28, HBA 4, HBD 2, PSA 88.16, QED 0.82
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC(C)=O)nc2)c1F
InChIKey: BILYRRPAXVLYRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 428.87, ALogP 3.24, HBA 5, HBD 3, PSA 117.26, QED 0.63
Compound (SMILES): CC(=O)N1CCC(Oc2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)CC1
InChIKey: YLVJDHHMIYUHDZ-RUZDIDTESA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 507.57, ALogP 2.95, HBA 8, HBD 0, PSA 89.79, QED 0.52
Compound (SMILES): CN(C)CC(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1
InChIKey: SRSKVQGQVNODCG-OAQYLSRUSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 466.52, ALogP 2.06, HBA 8, HBD 1, PSA 92.59, QED 0.59
Compound (SMILES): Cc1ccc(N2CCc3ncnc(NCc4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1
InChIKey: NMFJPJCALUOMRM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 424.43, ALogP 4.25, HBA 6, HBD 1, PSA 77.73, QED 0.67
Compound (SMILES): N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1
InChIKey: YSDMEQRYDFBWMF-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 444.85, ALogP 4.59, HBA 6, HBD 1, PSA 77.73, QED 0.63
Compound (SMILES): C[C@@H](Nc1ncnc2c1CN(c1ccc(Br)cc1C#N)CC2)c1ccc(C(F)(F)F)nc1
InChIKey: OMDXBHIZMDEQDL-CYBMUJFWSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 503.33, ALogP 5.26, HBA 6, HBD 1, PSA 77.73, QED 0.52
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(N4CCC(N5CCCC5)CC4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: BBKPBJUGAUKECS-HHHXNRCGSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 518.64, ALogP 3.62, HBA 8, HBD 0, PSA 66.73, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)cc1.Cl.Cl
InChIKey: RSKZEVOFQJAWQN-KHZPMNTOSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 471.54, ALogP 3.81, HBA 7, HBD 1, PSA 72.28, QED 0.48
Compound (SMILES): COC(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1
InChIKey: BLXUADBSXILJSE-LJQANCHMSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 439.45, ALogP 2.74, HBA 8, HBD 1, PSA 98.58, QED 0.67
Compound (SMILES): CN(C)C(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1
InChIKey: XERFHMUPSXHIRE-HXUWFJFHSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.49, ALogP 2.65, HBA 7, HBD 1, PSA 92.59, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCN3)cc2)cc1
InChIKey: ZCPBQUZISXWQOX-HHHXNRCGSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 499.59, ALogP 4.59, HBA 7, HBD 1, PSA 72.28, QED 0.42
Compound (SMILES): Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc(C(F)(F)F)nc4)c3C2)c(C#N)c1
InChIKey: SBBMJIATEIOEIQ-OAHLLOKOSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 438.46, ALogP 4.81, HBA 6, HBD 1, PSA 77.73, QED 0.63
Compound (SMILES): C[C@@H](Nc1ncnc2c1CN(c1ccc(Cl)cc1C#N)CC2)c1ccc(C(F)(F)F)nc1
InChIKey: ZBNNSVNQQSLELF-CYBMUJFWSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 458.88, ALogP 5.15, HBA 6, HBD 1, PSA 77.73, QED 0.58
Compound (SMILES): N#Cc1cc(F)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1
InChIKey: DUSNKKLMFUTVFU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 11432 nM (pChEMBL 4.940000057220459)
Descriptors: MW 428.39, ALogP 4.08, HBA 6, HBD 1, PSA 77.73, QED 0.63
Compound (SMILES): N#Cc1ccccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1
InChIKey: QIIBVCTYHAWSQM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1814 nM (pChEMBL 5.739999771118164)
Descriptors: MW 410.4, ALogP 3.94, HBA 6, HBD 1, PSA 77.73, QED 0.7
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1CNc1ncnc2c1CN(c1ccc(Cl)cc1C#N)CC2
InChIKey: AZBUVFQGOUWUQA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.88, ALogP 4.9, HBA 6, HBD 1, PSA 77.73, QED 0.6
Compound (SMILES): CN(C)c1ccc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: LHUYOPDVSCBYGR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.92, ALogP 3.64, HBA 7, HBD 1, PSA 80.97, QED 0.68
Compound (SMILES): COc1ccc(CNc2ncnc3c2CN(c2ccc(Cl)cc2C#N)CC3)cn1
InChIKey: DFGOJQUEWDGMKI-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 406.88, ALogP 3.58, HBA 7, HBD 1, PSA 86.96, QED 0.69
Compound (SMILES): COc1ccc(CNc2ncnc3c2CN(c2ccc(Br)cc2C#N)CC3)cn1
InChIKey: VFJLLZUKLXBDGQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 451.33, ALogP 3.69, HBA 7, HBD 1, PSA 86.96, QED 0.63
Compound (SMILES): COc1ccc(CNc2ncnc3c2CN(c2ccc(C)cc2C#N)CC3)cn1
InChIKey: RVOHPYXQEZNVMH-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in HEK293/1321N1 cells assessed as inhibition of alpha,beta-meATP/ATP-induced calcium influx by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 386.46, ALogP 3.24, HBA 7, HBD 1, PSA 86.96, QED 0.72
Compound (SMILES): COc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: SKZTUPIPRLPDKY-CGOBSMCZSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of GRK6 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.21, ALogP 2.96, HBA 5, HBD 2, PSA 75.61, QED 0.62
Compound (SMILES): O=C(CNc1cccc(Br)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: JLEFHRJSBSLKFK-DENHBWNVSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 402.08, ALogP 3.71, HBA 4, HBD 2, PSA 66.38, QED 0.59
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: YHJVOUOOTQJUNU-PTXOJBNSSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 368.18, ALogP 2.86, HBA 6, HBD 2, PSA 109.52, QED 0.46
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: IANLHQTVNOGKEV-CGOBSMCZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 337.21, ALogP 3.26, HBA 4, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): O=C(CNc1cccc(OCc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: ZXYUSNLUAQYJFK-NSKAYECMSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of GRK6 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.31, ALogP 4.53, HBA 5, HBD 2, PSA 75.61, QED 0.41
Compound (SMILES): CSc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: RPBKUXXUYPWIPS-CGOBSMCZSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 369.28, ALogP 3.67, HBA 5, HBD 2, PSA 66.38, QED 0.46
Compound (SMILES): O=C(CNc1cccc(I)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: GCPQHARSKWRPRU-DENHBWNVSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 449.08, ALogP 3.56, HBA 4, HBD 2, PSA 66.38, QED 0.42
Compound (SMILES): O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: WAUCQSJOKJVFBL-MUDSWDHVSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 391.18, ALogP 3.97, HBA 4, HBD 2, PSA 66.38, QED 0.6
Compound (SMILES): CNC(=O)c1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: NDSSSMYGJDDEPB-GEVRCRHISA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of GRK6 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.24, ALogP 2.31, HBA 5, HBD 3, PSA 95.48, QED 0.53
Compound (SMILES): O=C(CNc1ccc(F)cc1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: GODWYVSSCWEIHH-DENHBWNVSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 341.17, ALogP 3.09, HBA 4, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): O=C(CNc1cccc(Oc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: PDXVRCZNPFLZJP-KIBLKLHPSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of GRK6 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.28, ALogP 4.74, HBA 5, HBD 2, PSA 75.61, QED 0.43
Compound (SMILES): CC(C)c1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: OANXWCBACGSQKQ-QPJQQBGISA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.26, ALogP 4.07, HBA 4, HBD 2, PSA 66.38, QED 0.6
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)cc1
InChIKey: BAGHPHWCPOWDAE-CGOBSMCZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 337.21, ALogP 3.26, HBA 4, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: YUMGAMVDHWFXAZ-DENHBWNVSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 357.63, ALogP 3.6, HBA 4, HBD 2, PSA 66.38, QED 0.63
Compound (SMILES): CC(C)Oc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: GLENRVGCNWEIPL-QPJQQBGISA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 381.26, ALogP 3.74, HBA 5, HBD 2, PSA 75.61, QED 0.57
Compound (SMILES): CCc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: HMVSRLKYHNIDMG-QPSGOUHRSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.24, ALogP 3.51, HBA 4, HBD 2, PSA 66.38, QED 0.62
Compound (SMILES): CCOc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1
InChIKey: FGMJIDOPZAXFFH-QPSGOUHRSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.24, ALogP 3.35, HBA 5, HBD 2, PSA 75.61, QED 0.58