lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(OC(C)C)cc3)C2=O)c(O)c1
InChIKey: CINWDGRLSZBYBJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4 fused LXRbeta-LBD (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 682.61, ALogP 6.89, HBA 7, HBD 3, PSA 125.4, QED 0.11
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(OC(C)C)cn3)C2=O)c(O)c1
InChIKey: PFNIPVRYLSNESB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4 fused LXRalpha (unknown origin) transfected in CHOK1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 683.6, ALogP 6.28, HBA 8, HBD 3, PSA 138.29, QED 0.12
Compound (SMILES): NC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
InChIKey: PPRJOMHKRXELRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 358.2, ALogP 3.63, HBA 4, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(N)=O)cc23)c1
InChIKey: JPUXGMPWGVEAMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 303.33, ALogP 2.85, HBA 4, HBD 3, PSA 92.93, QED 0.65
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(NC(C)=O)cc23)c1
InChIKey: WVXFPLPIKDKMON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 302.34, ALogP 3.31, HBA 4, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): NC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: HAQCJWCZBZBVHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 331.74, ALogP 3.66, HBA 4, HBD 3, PSA 92.93, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: HNTRYOBVOOQKFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 330.75, ALogP 4.12, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: GHBSEBSMHLRBTM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human recombinant Her2 (676 to 1255 residues) expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 436.87, ALogP 5.7, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: WKPZKYPFSUDFMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 471.36, ALogP 3.59, HBA 6, HBD 3, PSA 91.41, QED 0.51
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: IUIZAFLRGSJNCN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.39, ALogP 4.74, HBA 5, HBD 3, PSA 82.18, QED 0.49
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: GBYAVSVYSJQDNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 444.9, ALogP 3.62, HBA 6, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: VXROMVYZCFBGLT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 442.93, ALogP 4.77, HBA 5, HBD 3, PSA 82.18, QED 0.51
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: LXVQPXNSHGAJCM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 551.02, ALogP 5.2, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: ADFNBVCUNARPQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 549.05, ALogP 6.35, HBA 6, HBD 3, PSA 91.41, QED 0.23
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(NC(=S)NCCN4CCOCC4)cc23)cc1Cl
InChIKey: LGBSKUTVIKIYQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.97, ALogP 3.78, HBA 6, HBD 3, PSA 74.34, QED 0.48
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(NC(=S)NCCN4CCCCC4)cc23)cc1Cl
InChIKey: OISUOPIGXVGIBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.99, ALogP 4.94, HBA 5, HBD 3, PSA 65.11, QED 0.45
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JHRFCGXRLWMAKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 487.43, ALogP 3.75, HBA 6, HBD 3, PSA 74.34, QED 0.45
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCN5CCOCC5)cc34)cc2Cl)c1
InChIKey: YDGSENSUZKXRDO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human recombinant Her2 (676 to 1255 residues) expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 567.09, ALogP 5.36, HBA 7, HBD 3, PSA 83.57, QED 0.23
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCN5CCCCC5)cc34)cc2Cl)c1
InChIKey: XKKGXXXXAQKVRW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 565.12, ALogP 6.52, HBA 6, HBD 3, PSA 74.34, QED 0.2
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2c1
InChIKey: GUJCOZPKOPABIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 477.42, ALogP 4.3, HBA 6, HBD 3, PSA 74.34, QED 0.45
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Cl)cc3)c2c1
InChIKey: XDUMFDDLQURJLV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 442.98, ALogP 3.65, HBA 6, HBD 3, PSA 74.34, QED 0.5
Compound (SMILES): S=C(NCCCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: OBDIAJMTIKZKPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 501.45, ALogP 4.14, HBA 6, HBD 3, PSA 74.34, QED 0.33
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(NC(=S)NCCCN4CCOCC4)cc23)cc1Cl
InChIKey: NGEDWBUXLPGYBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 474.99, ALogP 4.17, HBA 6, HBD 3, PSA 74.34, QED 0.35
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCCN5CCOCC5)cc34)cc2Cl)c1
InChIKey: IYWCOZMVACEZGO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human recombinant Her2 (676 to 1255 residues) expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 581.12, ALogP 5.75, HBA 7, HBD 3, PSA 83.57, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CXYFQINAVODQQE-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DZAAFEYGUJDMKE-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C
InChIKey: BUKUAQBDTKEBTH-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 112.88 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O
InChIKey: ZOXIOYVMLGEVKF-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 1007 nM (pChEMBL 5.997000217437744)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JZMHAQFXSYOXLP-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 31.46 nM (pChEMBL 7.5)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VUHPIYHYYXBIQV-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CEKOENSLWDLTMU-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JSBODLLKWVBBAV-CKNUHMDMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 1021.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YDFRVSKXDWTYKG-XTDTXPIQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 98.63 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1035.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FFKHCOQRBBZSHJ-XTDTXPIQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 68.54 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1035.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FQSMDIBKSOVSRY-XTDTXPIQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 34.26 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1035.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HJFYLQCHGURFIF-XTDTXPIQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 10.71 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1035.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SDGAOZSSNPSHEV-DTRKZRJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1020.25
Compound (SMILES): CCCCCOc1ccc2cc(-c3noc([C@@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1
InChIKey: MTWCULNGBZCYBX-OALUTQOASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using sphingosine as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.49, ALogP 3.46, HBA 6, HBD 3, PSA 121.49, QED 0.31
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCCCC(=O)NCc2ccccc2C(F)(F)F)n1)C(=O)O
InChIKey: LPRKTKXOGCTTNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-tagged human PPARgamma ligand binding domain expressed in COS-7 cells measured after overnight incubation by dual-glo luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 547.04, ALogP 6.17, HBA 6, HBD 3, PSA 104.21, QED 0.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: FBDOMMWHVDUYNC-WZVMVPNUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as dissociation of G-alpha-i1 protein after 5 mins by BRET assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1630.97
Compound (SMILES): COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIKey: PGQWALGGBUYLQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human recombinant EGFR (668 to1210 residues) expressed in baculovirus using Fluorescein-Poly GT as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 562.55, ALogP 6.04, HBA 7, HBD 3, PSA 113.93, QED 0.21
Compound (SMILES): COc1cccc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)c1
InChIKey: BSBBIWMXRBLRGQ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 528.54, ALogP 3.91, HBA 5, HBD 5, PSA 137.24, QED 0.25
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)cc1
InChIKey: VGSYMGCEDYSPMI-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 528.54, ALogP 3.91, HBA 5, HBD 5, PSA 137.24, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1
InChIKey: BLMBNKDQXGINRE-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 499.51, ALogP 3.29, HBA 5, HBD 5, PSA 140.9, QED 0.28
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3ccccn3)c2)NC(=O)N1
InChIKey: IGPLDYDCTCCRIM-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 513.53, ALogP 3.34, HBA 5, HBD 5, PSA 140.9, QED 0.26
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3ccncc3)c2)NC(=O)N1
InChIKey: GJTSGDBPSODHKH-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 513.53, ALogP 3.34, HBA 5, HBD 5, PSA 140.9, QED 0.26
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3nccc4ccccc34)c2)NC(=O)N1
InChIKey: UGYAZGXSMRGKRD-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 549.57, ALogP 4.45, HBA 5, HBD 5, PSA 140.9, QED 0.21
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(Cl)cccc3Cl)c2)NC(=O)N1
InChIKey: WTXKZWYFQBECHP-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.41, ALogP 5.21, HBA 4, HBD 5, PSA 128.01, QED 0.22
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(C)cccc3C)c2)NC(=O)N1
InChIKey: ISUFLCGFYQDRGM-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 526.57, ALogP 4.52, HBA 4, HBD 5, PSA 128.01, QED 0.25
Compound (SMILES): COc1cccc(OC)c1CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: KQJWWWZXJNOLQF-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.57, ALogP 3.92, HBA 6, HBD 5, PSA 146.47, QED 0.22
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(C(F)(F)F)cccc3C(F)(F)F)c2)NC(=O)N1
InChIKey: WYUIOBMKPJWABA-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 634.51, ALogP 5.94, HBA 4, HBD 5, PSA 128.01, QED 0.17
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)NC(=O)N1
InChIKey: VUCAOBMPSJTWFL-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 634.51, ALogP 5.94, HBA 4, HBD 5, PSA 128.01, QED 0.17
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ncccc3C)c2)NC(=O)N1
InChIKey: XMXZNJPJVZOVGR-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 513.53, ALogP 3.6, HBA 5, HBD 5, PSA 140.9, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3c(C)cccc3C)c2)NC(=O)N1
InChIKey: QTCMCOOGSCOKGD-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 540.6, ALogP 4.56, HBA 4, HBD 5, PSA 128.01, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCc3c(C)cccc3C)c2)NC(=O)N1
InChIKey: IDOAXNXBZZZOFX-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 540.6, ALogP 4.44, HBA 4, HBD 5, PSA 128.01, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCc3c(C(F)(F)F)cccc3C(F)(F)F)c2)NC(=O)N1
InChIKey: XXNLGEQPVDKVAF-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 648.54, ALogP 5.87, HBA 4, HBD 5, PSA 128.01, QED 0.16
Compound (SMILES): COc1cccc(OC)c1CNC(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: JPDACOLMZSWYPX-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.6, ALogP 3.84, HBA 6, HBD 5, PSA 146.47, QED 0.21
Compound (SMILES): CC1=C(C(=O)N(C)c2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(C)cccc3C)c2)NC(=O)N1
InChIKey: FQDUDXKZLXZCSH-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.6, ALogP 4.54, HBA 4, HBD 4, PSA 119.22, QED 0.29
Compound (SMILES): CC1=C(C(=O)Nc2ccc3c(c2)OCO3)C(c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1
InChIKey: CBBCUNUDUOFOKM-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.49, ALogP 3.15, HBA 6, HBD 4, PSA 130.68, QED 0.41
Compound (SMILES): COc1ccc(Nc2ncc3ccnc(-c4cnn(C)c4)c3n2)c(OC)c1
InChIKey: YOEFXWPAQVJLHB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 362.39, ALogP 3.19, HBA 8, HBD 1, PSA 86.98, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncc3ccnc(-c4cnn(C)c4)c3n2)cc1
InChIKey: XDILVFHMVAJWKP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 3.18, HBA 7, HBD 1, PSA 77.75, QED 0.62
Compound (SMILES): COc1ccc(Nc2cc3c(-c4cnn(C)c4)cccc3cn2)c(OC)c1
InChIKey: SEROCBXXHACDIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 360.42, ALogP 4.4, HBA 6, HBD 1, PSA 61.2, QED 0.57
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: WURIOZMXFUGBMX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 412.46, ALogP 3.58, HBA 9, HBD 1, PSA 95.57, QED 0.47
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: ZSURBDONNIPHHP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 396.46, ALogP 3.88, HBA 8, HBD 1, PSA 86.34, QED 0.5
Compound (SMILES): CCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1
InChIKey: USIRPZCUMNUYFU-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 426.48, ALogP 3.97, HBA 9, HBD 1, PSA 95.57, QED 0.44
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3ccccc3)c2n1
InChIKey: VHUFJBBNAXAKDJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 408.47, ALogP 4.84, HBA 7, HBD 1, PSA 77.75, QED 0.45
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(C3CC3)c2n1
InChIKey: BQNGELQJIILDMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 372.43, ALogP 4.05, HBA 7, HBD 1, PSA 77.75, QED 0.57
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCCC3)c2n1
InChIKey: XPELYRINMWSZIB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 401.47, ALogP 3.78, HBA 8, HBD 1, PSA 80.99, QED 0.54
Compound (SMILES): CCN(CC)c1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC)nc12
InChIKey: VDRDNFWWLJNATM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP(10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.49, ALogP 4.02, HBA 8, HBD 1, PSA 80.99, QED 0.5
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)C)c2n1
InChIKey: QZZFLPGPIFLIDL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 403.49, ALogP 4.25, HBA 8, HBD 2, PSA 89.78, QED 0.48
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1
InChIKey: DIBCUQSRSKMAFL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.53, ALogP 4.92, HBA 8, HBD 2, PSA 89.78, QED 0.45
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC3CCCCC3)c2n1
InChIKey: MNBYYPQDBOJYDG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP(10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.56, ALogP 5.17, HBA 8, HBD 2, PSA 89.78, QED 0.41
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC3CC3)c2n1
InChIKey: RNRUHOJYKQGQGN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.47, ALogP 4, HBA 8, HBD 2, PSA 89.78, QED 0.48
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
InChIKey: WSTCEYSBWKYEDE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.52, ALogP 4.64, HBA 8, HBD 2, PSA 89.78, QED 0.47
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(SC3CCCCC3)c2n1
InChIKey: OPRFPXSJYIUWOX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluorescent labelled peptide [known as H236, which has the sequence: 5FAM-DHTGFLTEYVATR-CONH2] (5 μM), ATP(10 μM), either DMSO (1% v/v) or the test compound (in the range 0.25 nM-100 μM in 1% DMSO) and assay buffer (50 mM HEPES (pH 7.0), 0.02% NaN3, 0.01% BSA, 0.1 mM Orthovandate, 10 μM MgCl2, 1 μM DTT, Roche protease inhibitor). The reaction was carried out for 60 min at room temperature and stopped by the addition of buffer (10 μl) containing 20 mM EDTA, 0.05% (v/v) Brij-35, in 0.1M HEPES-buffered saline (Free acid, Sigma, UK). The plate was read on a Caliper EZ reader II (Caliper Life Sciences).
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 446.58, ALogP 5.6, HBA 8, HBD 1, PSA 77.75, QED 0.41
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1
InChIKey: XTJZKALDRPVFSN-OAHLLOKOSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 431.54, ALogP 5.02, HBA 8, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1
InChIKey: XTJZKALDRPVFSN-HNNXBMFYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs by electrochemiluminescence assay in presence of MG132
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 431.54, ALogP 5.02, HBA 8, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): O=C(Nc1ncc(S(=O)(=O)Cc2ccccc2Cl)s1)c1ccccn1
InChIKey: OOYAAXVFYWLSCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Receptor Activity Assay: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.88, ALogP 3.42, HBA 6, HBD 1, PSA 89.02, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccccc1Cl
InChIKey: OCVRDYREJYODBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Receptor Activity Assay: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured.
Measurement: EC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.9, ALogP 3.73, HBA 6, HBD 1, PSA 89.02, QED 0.7
Compound (SMILES): O=C(Nc1ncc(S(=O)(=O)Cc2ccc(Cl)cc2F)s1)c1ccccn1
InChIKey: NNTPVJXBORPEGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Receptor Activity Assay: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured.
Measurement: EC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 411.87, ALogP 3.56, HBA 6, HBD 1, PSA 89.02, QED 0.69
Compound (SMILES): Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(Cl)cc1F
InChIKey: IHQRXKJHRXSHBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 425.89, ALogP 3.87, HBA 6, HBD 1, PSA 89.02, QED 0.67
Compound (SMILES): CCc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(Cl)cc1F
InChIKey: FIZNWUPYPQNYNU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Receptor Activity Assay: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured.
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 439.92, ALogP 4.12, HBA 6, HBD 1, PSA 89.02, QED 0.62
Compound (SMILES): Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(F)cc1F
InChIKey: YADXSBFQBGFCOT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Receptor Activity Assay: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured.
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 409.44, ALogP 3.35, HBA 6, HBD 1, PSA 89.02, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1c(F)cccc1F
InChIKey: FRNUYBIKKMXLFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Receptor Activity Assay: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured.
Measurement: EC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 409.44, ALogP 3.35, HBA 6, HBD 1, PSA 89.02, QED 0.7
Compound (SMILES): CCc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1c(F)cccc1F
InChIKey: BSRXAWATLADJTQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Receptor Activity Assay: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured.
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 423.47, ALogP 3.6, HBA 6, HBD 1, PSA 89.02, QED 0.65