lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCNCC1
InChIKey: NTDCKDIQTMHRAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of N-terminal GST fused human RET (658 to 1114 amino acid residue) using CSKtide as substrate expressed in baculovirus preincubated for 15 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 455.53, ALogP 3.6, HBA 8, HBD 3, PSA 91.77, QED 0.44
Compound (SMILES): CSc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: HTAKHWSTLRAMBL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 443.36, ALogP 5.77, HBA 6, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(c4ccc(F)cc4)CC3)nc21
InChIKey: WDVRPYJWVDZCIB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) assessed as inhibition of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 484.36, ALogP 4.77, HBA 6, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): CCN(Cc1cc(=O)n2nc(C)sc2n1)c1ccccc1
InChIKey: MAVHHQOKQQPPKJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 300.39, ALogP 2.49, HBA 6, HBD 0, PSA 50.5, QED 0.74
Compound (SMILES): CCN(Cc1cc(=O)n2nc(C)sc2n1)c1ccc(F)cc1
InChIKey: GYQFNGUZPFMLGJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 318.38, ALogP 2.63, HBA 6, HBD 0, PSA 50.5, QED 0.74
Compound (SMILES): CCN(Cc1cc(=O)n2cc(C)sc2n1)c1ccc(F)cc1
InChIKey: JIDCVWGMEGLKHN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 317.39, ALogP 3.23, HBA 5, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): CCN(Cc1cc(=O)n2c(-c3cccnc3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: AJHMHTJMLSRTHL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 394.48, ALogP 4.29, HBA 6, HBD 0, PSA 50.5, QED 0.51
Compound (SMILES): CCN(Cc1cc(=O)n2c(-c3cncnc3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: FTVBSUKOMCKIJE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 395.46, ALogP 3.69, HBA 7, HBD 0, PSA 63.39, QED 0.52
Compound (SMILES): CCN(Cc1cc(=O)n2c(N3CCOCC3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: AKNJXYTVPQMGQF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.5, ALogP 3.07, HBA 7, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): CCN(Cc1cc(=O)n2c(C#N)c(C)sc2n1)c1ccc(F)cc1
InChIKey: CCBWSWGULULTNH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 342.4, ALogP 3.1, HBA 6, HBD 0, PSA 61.4, QED 0.73
Compound (SMILES): COc1ccc2c(OCc3nnc4ncc(-c5ccccc5)nn34)ccnc2c1
InChIKey: DYQKJQPOOQEANS-UHFFFAOYSA-N
Target: TPR/MET fusion protein (CHIMERIC PROTEIN), Mus musculus
UniProt: F6ZDS4
Assay: Inhibition of TPR-MET in mouse NIH/3T3 cells assessed as inhibition of cell proliferation after 72 hrs by SRB or MTT assay
Measurement: IC50 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.4, ALogP 3.32, HBA 8, HBD 0, PSA 87.32, QED 0.46
Compound (SMILES): Fc1ccc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1
InChIKey: XQEJWZGYFBXKIF-UHFFFAOYSA-N
Target: TPR/MET fusion protein (CHIMERIC PROTEIN), Mus musculus
UniProt: F6ZDS4
Assay: Inhibition of TPR-MET in mouse BAF3 cells assessed as reduction in cell proliferation after 72 hrs by SRB or MTT assay
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 392.34, ALogP 4.01, HBA 6, HBD 0, PSA 68.86, QED 0.46
Compound (SMILES): CCN(Cc1cc(=O)n2c(CO)c(C)sc2n1)c1ccc(F)cc1
InChIKey: ILJHFJMCUBAZLV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.42, ALogP 2.72, HBA 6, HBD 1, PSA 57.84, QED 0.77
Compound (SMILES): CCN(Cc1cc(=O)n2c(C(C)O)c(C)sc2n1)c1ccc(F)cc1
InChIKey: RCIWECPOSMIWGD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 361.44, ALogP 3.28, HBA 6, HBD 1, PSA 57.84, QED 0.76
Compound (SMILES): CCN(Cc1cc(=O)n2c(C(C)(C)O)c(C)sc2n1)c1ccc(F)cc1
InChIKey: SMHNDWSKYPQLNK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 375.47, ALogP 3.46, HBA 6, HBD 1, PSA 57.84, QED 0.74
Compound (SMILES): CCN(Cc1cc(=O)n2c(CCO)c(C)sc2n1)c1ccc(F)cc1
InChIKey: NANCFADVIHSXEF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.44, ALogP 2.76, HBA 6, HBD 1, PSA 57.84, QED 0.73
Compound (SMILES): CCN(Cc1cc(=O)n2c(CCCO)c(C)sc2n1)c1ccc(F)cc1
InChIKey: OZBUYWSMWLUMTI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 375.47, ALogP 3.15, HBA 6, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): CCN(Cc1cc(=O)n2c(C(C)C)c(C)sc2n1)c1ccc(F)cc1
InChIKey: YXVYIOIEKOAGIT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.47, ALogP 4.35, HBA 5, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): CCN(Cc1cc(=O)n2c(C3CCC3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: ZJGHZRKUJXMSAA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 371.48, ALogP 4.5, HBA 5, HBD 0, PSA 37.61, QED 0.66
Compound (SMILES): CCN(Cc1cc(=O)n2c(C3CC3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: VEJUWRDUONFHHB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 357.45, ALogP 4.11, HBA 5, HBD 0, PSA 37.61, QED 0.69
Compound (SMILES): C=C(C)c1c(C)sc2nc(CN(CC)c3ccc(F)cc3)cc(=O)n12
InChIKey: JSWZHXCILQSEFM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 357.45, ALogP 4.26, HBA 5, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): CCN(Cc1cc(=O)n2c(C(C)=O)c(C)sc2n1)c1ccc(F)cc1
InChIKey: CZRZPVLQPNBJGL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 359.43, ALogP 3.43, HBA 6, HBD 0, PSA 54.68, QED 0.66
Compound (SMILES): CCN(Cc1cc(=O)n2c(C(=O)NC)c(C)sc2n1)c1ccc(F)cc1
InChIKey: QUGAOEHDZBIECQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 374.44, ALogP 2.59, HBA 6, HBD 1, PSA 66.71, QED 0.75
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(CN(CC)c3ccc(F)cc3)cc(=O)n12
InChIKey: VGSHGMJKSVXBDR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 388.47, ALogP 2.98, HBA 6, HBD 1, PSA 66.71, QED 0.71
Compound (SMILES): CCCN(Cc1cc(=O)n2c(C(=O)NCC)c(C)sc2n1)c1ccc(F)cc1
InChIKey: SOLNXGKKSRKZTH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 402.5, ALogP 3.37, HBA 6, HBD 1, PSA 66.71, QED 0.66
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(CN(C)c3ccc(F)cc3)cc(=O)n12
InChIKey: DKAGCDSWFBUTQH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 374.44, ALogP 2.59, HBA 6, HBD 1, PSA 66.71, QED 0.75
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(CNc3ccc(F)cc3)cc(=O)n12
InChIKey: XERNGQWEFNQBQG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 360.41, ALogP 2.57, HBA 6, HBD 2, PSA 75.5, QED 0.73
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(CN(CC)c3ccc(F)cn3)cc(=O)n12
InChIKey: VNYYMZMWJYJEMT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 389.46, ALogP 2.37, HBA 7, HBD 1, PSA 79.6, QED 0.7
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(COc3ccc(F)cc3)cc(=O)n12
InChIKey: GSIYTXVGPWMLGW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 361.4, ALogP 2.53, HBA 6, HBD 1, PSA 72.7, QED 0.76
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cccc(C#N)c3)cc(=O)n12
InChIKey: OAABRTSOIPXXHO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 352.42, ALogP 2.28, HBA 6, HBD 1, PSA 87.26, QED 0.78
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3)cc(=O)n12
InChIKey: GYJOUHWOHJBKBT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.41, ALogP 3.42, HBA 5, HBD 1, PSA 63.47, QED 0.74
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cccc(C#N)c3F)cc(=O)n12
InChIKey: YKSHENBJFIOPKN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 370.41, ALogP 2.42, HBA 6, HBD 1, PSA 87.26, QED 0.76
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIKey: ZBZNBRLJRWPWRY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.4, ALogP 3.56, HBA 5, HBD 1, PSA 63.47, QED 0.67
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cc(C#N)ccc3Cl)cc(=O)n12
InChIKey: OWYRELZGAGEKFO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 386.86, ALogP 2.93, HBA 6, HBD 1, PSA 87.26, QED 0.75
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cc(C#N)ccc3C3CC3)cc(=O)n12
InChIKey: UVDUHADZLZCIGC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 392.48, ALogP 3.15, HBA 6, HBD 1, PSA 87.26, QED 0.72
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(C(C)c3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIKey: XVXXBLCNXUKTRD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 427.42, ALogP 4.12, HBA 5, HBD 1, PSA 63.47, QED 0.64
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3ccc(C(F)(F)F)n3)cc(=O)n12
InChIKey: IYICRILSRIBTNE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 385.37, ALogP 2.08, HBA 7, HBD 1, PSA 81.29, QED 0.75
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3C)cc(=O)n12
InChIKey: SVFAUFCIEMCAAH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 399.4, ALogP 2.39, HBA 7, HBD 1, PSA 81.29, QED 0.73
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: MQDBLHZAPZLITE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 419.82, ALogP 2.73, HBA 7, HBD 1, PSA 81.29, QED 0.7
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)cc(=O)n12
InChIKey: MIFIGKKOLBGYQV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 425.44, ALogP 2.96, HBA 7, HBD 1, PSA 81.29, QED 0.68
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3OCC)cc(=O)n12
InChIKey: MYDNGJJMDNKGDJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.42, ALogP 2.48, HBA 8, HBD 1, PSA 90.52, QED 0.65
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3OCC(C)C)cc(=O)n12
InChIKey: OEDOJMYEKVJGER-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 457.48, ALogP 3.11, HBA 8, HBD 1, PSA 90.52, QED 0.59
Compound (SMILES): CCN(Cc1cc(=O)n2c([C@@H]3C[C@H]3CO)c(C)sc2n1)c1ccc(F)cc1
InChIKey: QJWNABRYUWESMF-SUMWQHHRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 387.48, ALogP 3.33, HBA 6, HBD 1, PSA 57.84, QED 0.7
Compound (SMILES): Cc1sc2nc(COc3ccc(F)cc3)cc(=O)n2c1[C@@H]1C[C@H]1CO
InChIKey: CJDCZVBFZVDWJU-XHDPSFHLSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 360.41, ALogP 2.88, HBA 6, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): Cc1sc2nc(Cc3cccc(C#N)c3F)cc(=O)n2c1C1CC1CO
InChIKey: PWZVRYNFWVGCLW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 369.42, ALogP 2.76, HBA 6, HBD 1, PSA 78.39, QED 0.77
Compound (SMILES): Cc1sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n2c1C1CC1CO
InChIKey: CEYYRHMGNJNJEA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 412.41, ALogP 3.91, HBA 5, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1CO
InChIKey: BEMABQWYNJVTRG-WCBMZHEXSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 418.83, ALogP 3.08, HBA 7, HBD 1, PSA 72.42, QED 0.71
Compound (SMILES): O=c1cc(Cn2nc(C(F)(F)F)cc2Cl)nc2sc(C(F)(F)F)c([C@@H]3C[C@H]3CO)n12
InChIKey: KGPOTSSQCVGUOP-POYBYMJQSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 472.8, ALogP 3.79, HBA 7, HBD 1, PSA 72.42, QED 0.59
Compound (SMILES): Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1C#N
InChIKey: SQALNDKGODGXJT-WCBMZHEXSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 413.81, ALogP 3.61, HBA 7, HBD 0, PSA 75.98, QED 0.66
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)c2cc1OC
InChIKey: VOQXQKBOJZIREZ-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.42, ALogP 2.76, HBA 7, HBD 2, PSA 102.44, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(F)F)c3)c2cc1OC
InChIKey: KQNLEEBXJKSLKN-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.32, ALogP 4.33, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): COc1cc2ncnc(Nc3ccc4cc[nH]c4c3)c2cc1OC
InChIKey: OGFPKVVNBFUOLA-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 3.87, HBA 5, HBD 2, PSA 72.06, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc4[nH]ccc34)c2cc1OC
InChIKey: CPYXJGDDEKCTAA-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 3.87, HBA 5, HBD 2, PSA 72.06, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc4cn[nH]c4c3)c2cc1OC
InChIKey: LWIRLAKBJYFZRR-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3ccc4[nH]ncc4c3)c2cc1OC
InChIKey: JWNOYNAROOUTEY-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc4[nH]ncc34)c2cc1OC
InChIKey: JRSPTSLHIPQUCZ-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.34, ALogP 3.27, HBA 6, HBD 2, PSA 84.95, QED 0.6
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN
InChIKey: RPOPOPGPHYKBQY-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.37, ALogP 2.87, HBA 7, HBD 3, PSA 102.52, QED 0.62
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN
InChIKey: STYYBYKBDSLCAY-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 3.26, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): CNCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: LXINGPYRHFOCIB-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 3.13, HBA 7, HBD 3, PSA 88.53, QED 0.55
Compound (SMILES): CNCCCOc1cc2ncnc(Nc3c(F)ccc(O)c3C)c2cc1OC
InChIKey: BLFVZBOEPKVDQQ-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 386.43, ALogP 3.52, HBA 7, HBD 3, PSA 88.53, QED 0.51
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN(C)C
InChIKey: OMKGWBMUCLVMLL-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 3.48, HBA 7, HBD 2, PSA 79.74, QED 0.64
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN(C)C
InChIKey: BMQMLUCMERSAAN-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 400.45, ALogP 3.87, HBA 7, HBD 2, PSA 79.74, QED 0.56
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCC1
InChIKey: LTTBUKSBLZYYJW-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 4.01, HBA 7, HBD 2, PSA 79.74, QED 0.61
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCC1
InChIKey: NULPHCWCUXSUMK-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 4.4, HBA 7, HBD 2, PSA 79.74, QED 0.52
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCCC1
InChIKey: TYNDNMHQUWAXLU-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 4.4, HBA 7, HBD 2, PSA 79.74, QED 0.58
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCCC1
InChIKey: NTMPIAZHIGNFJM-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 440.52, ALogP 4.79, HBA 7, HBD 2, PSA 79.74, QED 0.49
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCNCC1
InChIKey: MGXSMRPRPKBBNM-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 2.82, HBA 8, HBD 3, PSA 91.77, QED 0.53
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCNCC1
InChIKey: NHJZZRYIRFTMKI-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.51, ALogP 3.21, HBA 8, HBD 3, PSA 91.77, QED 0.46
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCNCC1
InChIKey: ZAKPGDWGZJANCD-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 441.51, ALogP 3.21, HBA 8, HBD 3, PSA 91.77, QED 0.51
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCNCC1
InChIKey: NTDCKDIQTMHRAC-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 455.53, ALogP 3.6, HBA 8, HBD 3, PSA 91.77, QED 0.44
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: LAYMXNJSUDFINH-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 480.01, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(CCN4CCCC4)c3)cc1)CC2
InChIKey: AXGBNOWDDQXXDR-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 505.07, ALogP 4.47, HBA 6, HBD 1, PSA 66.29, QED 0.54
Compound (SMILES): CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: SRMSEKPITZQWRD-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.96, ALogP 2.79, HBA 5, HBD 1, PSA 82.61, QED 0.77
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIKey: ORKBDPRQJKIQTC-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 423.9, ALogP 3.88, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NCNC4=O)cc2)cn1
InChIKey: ZLJBWVWHTDCWFO-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 422.92, ALogP 2.82, HBA 6, HBD 2, PSA 75.08, QED 0.68
Compound (SMILES): CC1=NNC(=O)C12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIKey: YQYMAYUQUXDUNP-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 459.96, ALogP 2.77, HBA 6, HBD 1, PSA 94.97, QED 0.74
Compound (SMILES): CN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIKey: SIWAQIAXQNZGEJ-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 447, ALogP 3.75, HBA 5, HBD 0, PSA 56.75, QED 0.7
Compound (SMILES): COCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIKey: GRKOQLWARQVTPO-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 491.06, ALogP 3.76, HBA 6, HBD 0, PSA 65.98, QED 0.64
Compound (SMILES): COCCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIKey: KBJXKLULHUAKPC-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 505.08, ALogP 4.15, HBA 6, HBD 0, PSA 65.98, QED 0.55
Compound (SMILES): CN1c2ccc(-c3cncc(F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: DMIAAAUSYPPGHE-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.51, ALogP 2.27, HBA 5, HBD 1, PSA 82.61, QED 0.79
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: RJZUGXNAXUOKRX-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 436.95, ALogP 3.49, HBA 6, HBD 2, PSA 89.07, QED 0.66
Compound (SMILES): CN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: GQWMRZZYHJLZFL-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 461.98, ALogP 2.37, HBA 6, HBD 2, PSA 108.63, QED 0.71
Compound (SMILES): CN1c2ccc(-c3cnc(N)c(F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: PSLTXNZIRUGQOG-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 445.52, ALogP 1.86, HBA 6, HBD 2, PSA 108.63, QED 0.73
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(CCO)c3)cc1)CC2
InChIKey: QLMIHYKKDODCRC-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 451.96, ALogP 3.36, HBA 6, HBD 2, PSA 83.28, QED 0.62
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3)CC2
InChIKey: GCMACTQBSNIQGT-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 432.93, ALogP 2.76, HBA 5, HBD 2, PSA 91.4, QED 0.76
Compound (SMILES): Nc1n[nH]c2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc12
InChIKey: ZVSGCPGPQNLKLU-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 396.88, ALogP 2.97, HBA 5, HBD 3, PSA 99.93, QED 0.62
Compound (SMILES): CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O
InChIKey: ZNMSRFYDOSAZLZ-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 448.93, ALogP 2.76, HBA 6, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1
InChIKey: TYCOTTAYUVNCMS-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 436.9, ALogP 2.98, HBA 6, HBD 2, PSA 92.15, QED 0.62
Compound (SMILES): CC1=NC2(CCN(c3c(Cl)cncc3-c3ccc4c(c3)CS(=O)(=O)N4C)CC2)C(=O)N1
InChIKey: NALGKDPHSMQYFA-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 459.96, ALogP 2.57, HBA 6, HBD 1, PSA 94.97, QED 0.74
Compound (SMILES): CN1c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: RDVHTWWUICGUOA-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 480.51, ALogP 3.15, HBA 5, HBD 1, PSA 82.61, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIKey: OMUNPUZBDSTLJV-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 457.46, ALogP 4.25, HBA 6, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIKey: UXSVDQPKNXQICD-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 438.92, ALogP 3.46, HBA 7, HBD 2, PSA 98.3, QED 0.65
Compound (SMILES): CN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O
InChIKey: YWHDHVUZZPMSQD-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 463.95, ALogP 2.34, HBA 7, HBD 2, PSA 117.86, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1
InChIKey: WLNUDRFOSHWBNG-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 451.92, ALogP 2.56, HBA 7, HBD 3, PSA 118.17, QED 0.53
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIKey: FZQAZSRDRZGHTP-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 472.47, ALogP 3.83, HBA 7, HBD 2, PSA 98.3, QED 0.6