lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)n3ccnc3n2)c1
InChIKey: RQONXSBHUKEWML-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.46, ALogP 3.42, HBA 11, HBD 2, PSA 121.13, QED 0.39
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: DVDBEYNANPBGPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 462.81, ALogP 5.56, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: LOUUYASGVWWLFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 462.81, ALogP 5.56, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: WGEMFYPGQRNTAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 442.39, ALogP 4.84, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): O=C(O)CCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: XDZNFDLKOADAIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 456.42, ALogP 5.23, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: HLJNMNGILDJVBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.49, ALogP 5.49, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CSc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIKey: IPEYXJWSWJYBLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 420.49, ALogP 4.54, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(SC(F)(F)F)cc2)c1
InChIKey: GJWAWLRBHUSCMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.46, ALogP 5.43, HBA 4, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIKey: LLFBJXNETFNDDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 404.42, ALogP 3.83, HBA 4, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c1
InChIKey: MXUCGKHCNSQKER-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 424.46, ALogP 4.97, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): COc1cc2nncc(-c3ccc(N4CCC(C)(O)CC4)nc3)c2cc1OC
InChIKey: JVAGCRPEDGRUIC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 380.45, ALogP 3.06, HBA 7, HBD 1, PSA 80.6, QED 0.74
Compound (SMILES): COc1cc2c(-c3ccc(N4CCC(C)(O)CC4)nc3)cnnc2cc1OCc1ccccc1
InChIKey: FOSAAZPVFLFDKW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 456.55, ALogP 4.63, HBA 7, HBD 1, PSA 80.6, QED 0.45
Compound (SMILES): COc1cc2nncc(-c3ccc(N4CCC(O)(c5cccnc5)CC4)nc3)c2cc1OC
InChIKey: UJJMIDPLBSMTGT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.51, ALogP 3.59, HBA 8, HBD 1, PSA 93.49, QED 0.5
Compound (SMILES): COc1cc2c(-c3ccc(N4CCC(O)(c5cccnc5)CC4)nc3)cnnc2cc1OCc1ccccc1
InChIKey: NQHLEHQTDXRJSD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 519.61, ALogP 5.16, HBA 8, HBD 1, PSA 93.49, QED 0.32
Compound (SMILES): COc1cc2c(-c3ccc(N4CCC(C)(O)CC4)nc3)cnnc2cc1O
InChIKey: SGTBRJJVCFTDJZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 366.42, ALogP 2.76, HBA 7, HBD 2, PSA 91.6, QED 0.74
Compound (SMILES): COc1cc2c(-c3ccc(N4CCC(O)(c5cccnc5)CC4)nc3)cnnc2cc1O
InChIKey: LGSSLCLCOLMYCT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 429.48, ALogP 3.29, HBA 8, HBD 2, PSA 104.49, QED 0.51
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5cccnc5)CC4)c(C)c3)c2cc1OC
InChIKey: FEGRSUIQAKRFCI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 457.53, ALogP 3.9, HBA 8, HBD 1, PSA 93.49, QED 0.48
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)c2cc1OC
InChIKey: HERYOHUMBQWYLK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 475.52, ALogP 4.04, HBA 8, HBD 1, PSA 93.49, QED 0.43
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccc(Cl)nc5)CC4)c(C)c3)c2cc1OC
InChIKey: FZVICRCGZXMCHK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 491.98, ALogP 4.55, HBA 8, HBD 1, PSA 93.49, QED 0.41
Compound (SMILES): COc1cc2c(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)cnnc2cc1OCc1ccccc1
InChIKey: LKOWDPCBRMGLEM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 551.62, ALogP 5.61, HBA 8, HBD 1, PSA 93.49, QED 0.26
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5cccnc5)CC4)c(Cl)c3)c2cc1OC
InChIKey: OVMSZRUWEZLQRM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 477.95, ALogP 4.25, HBA 8, HBD 1, PSA 93.49, QED 0.46
Compound (SMILES): COc1cc2c(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)cnnc2cc1OCc1ccc2ccccc2n1
InChIKey: YEUSUAAFMDJZEY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 602.67, ALogP 6.16, HBA 9, HBD 1, PSA 106.38, QED 0.22
Compound (SMILES): COc1cc2c(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)cnnc2cc1OCCCF
InChIKey: JPCRPSMXKLVKRH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 521.57, ALogP 4.77, HBA 8, HBD 1, PSA 93.49, QED 0.26
Compound (SMILES): Cn1c(C(=O)c2ccc(Oc3ncccc3-c3ccccc3)cc2)nc2ccccc21
InChIKey: CDMFRKAAVZIALT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 405.46, ALogP 5.66, HBA 5, HBD 0, PSA 57.01, QED 0.35
Compound (SMILES): COc1ccc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4n3C)cc2)cc1
InChIKey: ALZKXQQRTZTXGY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.48, ALogP 5.67, HBA 6, HBD 0, PSA 66.24, QED 0.32
Compound (SMILES): Cn1c(C(=O)c2ccc(Oc3ncccc3-c3cccnc3)cc2)nc2ccccc21
InChIKey: XQWMRWCBZDBAJA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 406.45, ALogP 5.05, HBA 6, HBD 0, PSA 69.9, QED 0.38
Compound (SMILES): CC(=O)N1CCC(C(=O)c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4n3C)cc2)CC1
InChIKey: NUENKTVSWRJAFO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A catalytic domain pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 482.54, ALogP 4.43, HBA 7, HBD 0, PSA 94.39, QED 0.38
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc2nccn12
InChIKey: PMQDLTHWOPLUQZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.47, ALogP 3, HBA 10, HBD 3, PSA 123.93, QED 0.37
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)n2ccnc2n1
InChIKey: SMMHRUCOULRMAQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 449.47, ALogP 3, HBA 10, HBD 3, PSA 123.93, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2nccn12
InChIKey: XVPJVUNTWWPLSS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 475.51, ALogP 3.24, HBA 11, HBD 2, PSA 115.14, QED 0.39
Compound (SMILES): COC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)n2ccnc2n1
InChIKey: PGEJBFRJABSSQS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 475.51, ALogP 3.24, HBA 11, HBD 2, PSA 115.14, QED 0.39
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2nccn12
InChIKey: DYHJJLYLVDGULB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 474.53, ALogP 2.82, HBA 10, HBD 3, PSA 117.94, QED 0.37
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)n2ccnc2n1
InChIKey: YMFLRYOELCBVBK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 474.53, ALogP 2.82, HBA 10, HBD 3, PSA 117.94, QED 0.37
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C#N)cc2)nc2nccn12
InChIKey: KEJWKRVOIZVWTH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.4, ALogP 2.84, HBA 8, HBD 3, PSA 120.03, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C#N)cc2)n2ccnc2n1
InChIKey: VMKBJCZOXDBEKY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 384.4, ALogP 2.84, HBA 8, HBD 3, PSA 120.03, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C#N)cc2)nc2nccn12
InChIKey: LSKIYYIJBFVZSW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.46, ALogP 2.85, HBA 9, HBD 3, PSA 137.1, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C#N)cc2)n2ccnc2n1
InChIKey: YOSLFPROBHMAID-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 420.46, ALogP 2.85, HBA 9, HBD 3, PSA 137.1, QED 0.43
Compound (SMILES): C=COC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)OC)n3ccnc3n2)cc1
InChIKey: ITFYIOCJOVCBQX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.47, ALogP 3.77, HBA 10, HBD 3, PSA 131.77, QED 0.27
Compound (SMILES): C=COC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)OC)nc3nccn23)cc1
InChIKey: XZACQGDBORLPQD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 459.47, ALogP 3.77, HBA 10, HBD 3, PSA 131.77, QED 0.27
Compound (SMILES): C=COC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)NC)n3ccnc3n2)cc1
InChIKey: DIVBJWPQPWFSGQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.48, ALogP 3.34, HBA 9, HBD 4, PSA 134.57, QED 0.3
Compound (SMILES): C=COC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)NC)nc3nccn23)cc1
InChIKey: JDLNEGRABVBCLK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 458.48, ALogP 3.34, HBA 9, HBD 4, PSA 134.57, QED 0.3
Compound (SMILES): COC(=O)c1ccccc1Nc1nc(Nc2ccc(CN)cc2)nc2nccn12
InChIKey: VIPLNRFYEITNFN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.42, ALogP 2.86, HBA 9, HBD 3, PSA 119.46, QED 0.43
Compound (SMILES): COC(=O)c1ccccc1Nc1nc(Nc2ccc(CN)cc2)n2ccnc2n1
InChIKey: GXOPJZJPEBDYNA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 389.42, ALogP 2.86, HBA 9, HBD 3, PSA 119.46, QED 0.43
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CN)cc2)nc2nccn12
InChIKey: OERMTVRXFMLUOQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.44, ALogP 2.43, HBA 8, HBD 4, PSA 122.26, QED 0.4
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CN)cc2)n2ccnc2n1
InChIKey: OJEASMUHAPVMPC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 388.44, ALogP 2.43, HBA 8, HBD 4, PSA 122.26, QED 0.4
Compound (SMILES): COC(=O)c1ccccc1Cc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc2nccn12
InChIKey: AKHBGUNLVCLWFF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 449.47, ALogP 3.27, HBA 10, HBD 1, PSA 109.1, QED 0.41
Compound (SMILES): CNC(=O)c1ccccc1Cc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc2nccn12
InChIKey: LMHJLTDNVKAVPZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 448.48, ALogP 2.84, HBA 9, HBD 2, PSA 111.9, QED 0.42
Compound (SMILES): COc1cc(Nc2nc(Cc3ccccc3NS(C)(=O)=O)nc3nccn23)cc(OC)c1OC
InChIKey: DBBGWEYJYMRUPH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 484.54, ALogP 2.86, HBA 10, HBD 2, PSA 128.97, QED 0.37
Compound (SMILES): COc1cc(NC2=Nc3nccn3C(Cc3ccccc3NC(C)=O)N2)cc(OC)c1OC
InChIKey: CHVMTQZQIFDKGF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.5, ALogP 3.31, HBA 9, HBD 3, PSA 111.03, QED 0.51
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: BVGRLIKCJLZVRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 338.79, ALogP 4.46, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: VWAWBZYBSWVMRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.34, ALogP 3.94, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1
InChIKey: QLNOXJSKJFHDTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.38, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccccc2Cl)cc1
InChIKey: SPXAKPOXBCYGEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 338.79, ALogP 4.46, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: PNXHUKPFSGHNBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 328.37, ALogP 4.28, HBA 3, HBD 1, PSA 62.12, QED 0.76
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: KDXXYHDZDWLQGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 329.36, ALogP 3.68, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncn2)cc1
InChIKey: OLIKAINVOFFOAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.35, ALogP 3.07, HBA 5, HBD 1, PSA 87.9, QED 0.78
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccccc1
InChIKey: MOBKKWWSLMVASV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 426.54, ALogP 3.64, HBA 5, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CCCc1c(C(=O)Nc2cc(F)ccc2C)cnn1-c1ccccc1
InChIKey: PJFGSQKDVQAESF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.4, ALogP 4.52, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CCCc1c(C(=O)Nc2cc(C#N)ccc2C)cnn1-c1ccccc1
InChIKey: FTODTSYAAMJVFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.42, ALogP 4.26, HBA 4, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): CCCc1c(C(=O)Nc2cc(O)ccc2C)cnn1-c1ccccc1
InChIKey: MBRDRSSDUHLWOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 335.41, ALogP 4.09, HBA 4, HBD 2, PSA 67.15, QED 0.74
Compound (SMILES): CCCc1c(C(=O)Nc2cc(OCc3ccccc3)ccc2C)cnn1-c1ccccc1
InChIKey: XKEARLUELXEUQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.53, ALogP 5.96, HBA 4, HBD 1, PSA 56.15, QED 0.38
Compound (SMILES): CCCc1c(C(=O)Nc2cc(C(=O)OC)ccc2C)cnn1-c1ccccc1
InChIKey: AFZHEBHUAJCFKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 377.44, ALogP 4.17, HBA 5, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(C)(=O)=O)ccc2C)cnn1-c1ccccc1
InChIKey: RKKAYCXPRLGXNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.5, ALogP 3.79, HBA 5, HBD 1, PSA 81.06, QED 0.69
Compound (SMILES): CCCc1c(C(=O)Nc2cc(C(=O)O)ccc2C)cnn1-c1ccccc1
InChIKey: ZKRSCBYEQQWNMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 363.42, ALogP 4.08, HBA 4, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccc(Cl)cc1
InChIKey: WFQPLJABSAELJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 460.99, ALogP 4.29, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1cccnc1
InChIKey: LHASLFVOQBHQCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.53, ALogP 3.03, HBA 6, HBD 1, PSA 97.19, QED 0.63
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1Cc1ccccc1
InChIKey: ZZGNHONXMCUDQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.57, ALogP 3.69, HBA 5, HBD 1, PSA 84.3, QED 0.58
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1CC(C)C
InChIKey: HFGRAKDMNWVZMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant 5'-c-myc, His6-tagged p38-alpha using MK2 (46 to 400) as substrate assessed as inhibition of phosphorylation after 60 mins by ELISA in presence of ATP
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 406.55, ALogP 3.3, HBA 5, HBD 1, PSA 84.3, QED 0.73
Compound (SMILES): Cc1nc(Nc2ncc(C)s2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIKey: BOWCRFQTJJGHST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 393.52, ALogP 4.31, HBA 6, HBD 1, PSA 71.01, QED 0.71
Compound (SMILES): Cc1ccc(Nc2cc(C3CCCN(C(=O)c4ccccc4)C3)nc(C)n2)nc1
InChIKey: WNRYAYNPCFHWOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.49, ALogP 4.25, HBA 5, HBD 1, PSA 71.01, QED 0.72
Compound (SMILES): Cc1ccnc(Nc2cc(C3CCCN(C(=O)c4ccccc4)C3)nc(C)n2)c1
InChIKey: MVRFKJDYYPKRFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.49, ALogP 4.25, HBA 5, HBD 1, PSA 71.01, QED 0.72
Compound (SMILES): Cc1nc(Nc2ccc(C(F)(F)F)cn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIKey: KGRURMDYTQNQMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.46, ALogP 4.96, HBA 5, HBD 1, PSA 71.01, QED 0.62
Compound (SMILES): Cc1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIKey: FLOSXXAKVKYADW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.46, ALogP 4.96, HBA 5, HBD 1, PSA 71.01, QED 0.62
Compound (SMILES): CCc1ccnc(Nc2cc(C3CCCN(C(=O)c4ccccc4)C3)nc(C)n2)c1
InChIKey: BQTLKRXKSBFWID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 401.51, ALogP 4.51, HBA 5, HBD 1, PSA 71.01, QED 0.68
Compound (SMILES): Cc1nc(Nc2cc(C(C)C)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIKey: ROSFWOBLBMDAEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.54, ALogP 5.07, HBA 5, HBD 1, PSA 71.01, QED 0.63
Compound (SMILES): Cc1nc(Nc2cc(C3CC3)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIKey: GQHCEFMDGMWZFB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.53, ALogP 4.82, HBA 5, HBD 1, PSA 71.01, QED 0.65
Compound (SMILES): Cc1nc(Nc2ccccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIKey: PMCOJTKFFKBTBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 373.46, ALogP 3.94, HBA 5, HBD 1, PSA 71.01, QED 0.75
Compound (SMILES): Cc1nc(Nc2cc(C#N)ccn2)cc(C2CCCN(C(=O)c3ccccc3)C2)n1
InChIKey: BLBAMJMJBNCHSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 3.82, HBA 6, HBD 1, PSA 94.8, QED 0.72
Compound (SMILES): COc1ccnc(Nc2cc(C3CCCN(C(=O)c4ccccc4)C3)nc(C)n2)c1
InChIKey: SUZLQCNSEYYNFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.49, ALogP 3.95, HBA 6, HBD 1, PSA 80.24, QED 0.69
Compound (SMILES): Cc1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCCNC2)n1
InChIKey: SOEURGICWVACEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 337.35, ALogP 3.41, HBA 5, HBD 2, PSA 62.73, QED 0.9
Compound (SMILES): FC(F)(F)c1ccnc(Nc2cc(C3CCCNC3)nc(N3CCCC3)n2)c1
InChIKey: ZJTFBJWIKGEKQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 392.43, ALogP 3.7, HBA 6, HBD 2, PSA 65.97, QED 0.83
Compound (SMILES): FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCCNC3)n2)C1
InChIKey: SKVWGAYKWDVXNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 428.41, ALogP 3.95, HBA 6, HBD 2, PSA 65.97, QED 0.72
Compound (SMILES): FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNCC3)n2)C1
InChIKey: LXJPOSRRJBJZRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: TR-FRET assay: DLK kinase reactions (20 μL) containing 5 nM N-terminally GST-tagged DLK (catalytic domain amino acid 1-520) (Carna Bioscience), 40 nM N-terminally HIS-tagged MKK4 K131M substrate, and 30 μM ATP in kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.01% Bovine γ-Globulins, 2 mM DTT, 10 mM MgCl2 and 1 mM EGTA), and testing compound 1:3 serial diluted starting at 20 uM were incubated at ambient temperature for 60 minutes in 384 well OptiPlate (Perkin Elmer). To quench kinase reactions and detect phosphorylated MKK4, 15 μL of TR-FRET antibody mixture containing 2 nM anti-phosphorylated MKK4 labeled with Europium cryptate (Cisbio) and 23 nM anti-HIS labeled with D2 (Cisbio) in detection buffer (25 mM Tris pH 7.5, 100 mM NaCl, 100 mM EDTA, 0.01% Tween-20, and 200 mM KF) was added to the reaction mixture. The detection mixture was incubated for 3 hours at ambient temperature and the TR-FRET was detected with an EnVision multilabel plate reader (Perkin-Elmer) using the LANCE/DELFIA Dual Enh label from Perkin-Elmer (excitation filter: UV2 (TRF) 320 and emission filters: APC 665 and Europium 615).
Measurement: Ki = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 428.41, ALogP 3.95, HBA 6, HBD 2, PSA 65.97, QED 0.72
Compound (SMILES): FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCOCC3)n2)C1
InChIKey: FBTGAWKEJSISFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.39, ALogP 4.37, HBA 6, HBD 1, PSA 63.17, QED 0.73
Compound (SMILES): CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)n2)CC1
InChIKey: JAXBPMVTQNGQOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.45, ALogP 4.21, HBA 6, HBD 1, PSA 74.25, QED 0.68
Compound (SMILES): CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CC(F)(F)C3)n2)CC1
InChIKey: DKIKNCDTVATVTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 456.42, ALogP 3.82, HBA 6, HBD 1, PSA 74.25, QED 0.71
Compound (SMILES): CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCOCC3)n2)CC1
InChIKey: AEOIDPZANNPVRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of DLK (unknown origin)
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 450.47, ALogP 3.2, HBA 7, HBD 1, PSA 83.48, QED 0.77
Compound (SMILES): CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)c2)CC1
InChIKey: OTWFDDLIAWFRHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.46, ALogP 4.81, HBA 5, HBD 1, PSA 61.36, QED 0.65
Compound (SMILES): CC(=O)N1CCC(c2cc(Nc3cc(C#N)ccn3)nc(N3CCC(F)(F)C3)c2)CC1
InChIKey: HCDVOAGDQONFDT-UHFFFAOYSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Binding affinity to DLK (unknown origin) assessed as inhibition constant
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.47, ALogP 3.66, HBA 6, HBD 1, PSA 85.15, QED 0.8
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCOCC3)cc(N3CCC(F)(F)C3)n2)c1
InChIKey: HINMBDRVCLOXLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.42, ALogP 3.83, HBA 6, HBD 1, PSA 74.07, QED 0.86
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3(C#N)CCOCC3)cc(N3CCC(F)(F)C3)n2)c1
InChIKey: XWCUFVJABJEBOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.43, ALogP 3.51, HBA 7, HBD 1, PSA 97.86, QED 0.82
Compound (SMILES): CC(C)(C#N)c1cc(Nc2cc(C#N)ccn2)nc(N2CCC(F)(F)C2)c1
InChIKey: OZCJURDLKWBQAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 368.39, ALogP 3.74, HBA 6, HBD 1, PSA 88.63, QED 0.88
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(C#N)ccn2)nc(N2CCC(F)(F)C2)c1
InChIKey: KSRDBIJRCOLMNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359.38, ALogP 3.16, HBA 6, HBD 2, PSA 85.07, QED 0.87
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1
InChIKey: RHFIAUKMKYHHFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.5, ALogP 3.52, HBA 7, HBD 1, PSA 77.31, QED 0.76
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CN(C4COC4)C3)cc(N3CCC(F)(F)C3)n2)c1
InChIKey: WNGHVWGFYUFTLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 412.44, ALogP 2.74, HBA 7, HBD 1, PSA 77.31, QED 0.81
Compound (SMILES): COC1CN(c2cc(C3CCN(C4COC4)CC3)cc(Nc3cc(C#N)ccn3)n2)C1
InChIKey: DLCJUPPKXMYZCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 420.52, ALogP 2.51, HBA 8, HBD 1, PSA 86.54, QED 0.76
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC3)n2)c1
InChIKey: LRIIFYKTGXAZMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.49, ALogP 2.88, HBA 7, HBD 1, PSA 77.31, QED 0.84
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(OC3CCC3)n2)c1
InChIKey: SYJRRKLEZAGNOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.5, ALogP 3.6, HBA 7, HBD 1, PSA 83.3, QED 0.79
Compound (SMILES): Cc1cc(C2CCN(C3COC3)CC2)cc(Nc2cc(C#N)ccn2)n1
InChIKey: LNGNXKRWIDCEAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.44, ALogP 2.98, HBA 6, HBD 1, PSA 74.07, QED 0.91
Compound (SMILES): CCc1cc(C2CCN(C3COC3)CC2)cc(Nc2cc(C#N)ccn2)n1
InChIKey: JUWMQAMEXATQIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 363.47, ALogP 3.23, HBA 6, HBD 1, PSA 74.07, QED 0.88