lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c(F)c1
InChIKey: DNVUWHWBCMGQLU-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 412.44, ALogP 1.36, HBA 7, HBD 2, PSA 114.7, QED 0.52
Compound (SMILES): COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)cc1F
InChIKey: JQNKYPQLUBTVJG-GOSISDBHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.44, ALogP 1.36, HBA 7, HBD 2, PSA 114.7, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)NC4CCNC4)c3)nc3[nH]cnc23)cc1
InChIKey: ZQTHVAUONMFJHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 3.26, HBA 7, HBD 5, PSA 128.88, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)NCCN4CCOCC4)c3)nc3[nH]cnc23)cc1OC
InChIKey: DVILUUWSIUVTCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.58, ALogP 3.23, HBA 9, HBD 4, PSA 138.55, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)NCCN4CCOCC4)c3)nc3[nH]cnc23)cc1
InChIKey: QZLRFASQVKCQKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.55, ALogP 3.23, HBA 8, HBD 4, PSA 129.32, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCCC4)c3)nc3[nH]cnc23)cc1
InChIKey: MBIBGNSPNSMOOH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.51, ALogP 4.79, HBA 6, HBD 3, PSA 108.06, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(C(=O)NC4CCNCC4)c3)nc3[nH]cnc23)cc1OC
InChIKey: SIIBBALFLNCSEO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 473.54, ALogP 3.26, HBA 8, HBD 4, PSA 126.08, QED 0.32
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)C4CCNCC4)c3)nc3[nH]cnc23)cc1OC
InChIKey: KSGQCBIEDABXGB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.54, ALogP 3.72, HBA 8, HBD 4, PSA 126.08, QED 0.32
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(C(=O)NC4CCNC4)c3)nc3[nH]cnc23)cc1OC
InChIKey: FYOMHIXUVJLPKS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 assessed as [gamma-33P]ATP incorporation into substrate after 1 hr by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 459.51, ALogP 2.87, HBA 8, HBD 4, PSA 126.08, QED 0.33
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1
InChIKey: FULPCYISQCGMBW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.94, ALogP 4.14, HBA 4, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1
InChIKey: JYHNZYOSVPHTBQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.97, ALogP 4.53, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCCCC1)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1
InChIKey: LKXNVTCBUFENNZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 476, ALogP 4.92, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): O=C(c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1)N(C1CCCCC1)C1CC1
InChIKey: HBBSZPQHTNXPSE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 488.01, ALogP 5.01, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): CN(C(=O)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1)C1CCCCCC1
InChIKey: VEJSLZJJNUWHDU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 476, ALogP 4.87, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): O=C(c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1)N(C1CCCCCC1)C1CC1
InChIKey: JFDYBPLEQYOOOP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 502.04, ALogP 5.4, HBA 4, HBD 1, PSA 86.79, QED 0.56
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1
InChIKey: ODPDOXLPOXFDCP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 500.02, ALogP 4.78, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): CN(C(=O)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: HGVQYPBSKNTPTE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.05, ALogP 5.12, HBA 4, HBD 1, PSA 86.79, QED 0.61
Compound (SMILES): O=C(c1cccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)c1)N(C1CCCCC1)C1CC1
InChIKey: PSPAXMYOEDURBU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.01, ALogP 5.01, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): CN(C(=O)c1cccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)c1)C1CCCCCC1
InChIKey: POWXSIYNHSGPLN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476, ALogP 4.87, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): O=C(c1cccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)c1)N(C1CCCCCC1)C1CC1
InChIKey: UHZRINKYAYYDJF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.04, ALogP 5.4, HBA 4, HBD 1, PSA 86.79, QED 0.56
Compound (SMILES): CN(C(=O)c1cccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)c1)C1C2CC3CC(C2)CC1C3
InChIKey: LVLZOBSTNGKVPD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.05, ALogP 4.97, HBA 4, HBD 1, PSA 86.79, QED 0.62
Compound (SMILES): O=C(NC1CCCCCC1)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1
InChIKey: CCJCBHHCQBOHLR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.01, ALogP 4.02, HBA 4, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1
InChIKey: BDKQYGBLMIUIPE-SZPZYZBQSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 568.7, ALogP 4.92, HBA 8, HBD 1, PSA 111.99, QED 0.36
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: VIMXYGAGYOVMFS-OYRHEFFESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 554.67, ALogP 4.61, HBA 8, HBD 1, PSA 111.99, QED 0.38
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC4CCC(C3)O4)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1
InChIKey: DWWDHOWABXTSTF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 566.68, ALogP 4.67, HBA 8, HBD 1, PSA 111.99, QED 0.37
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC4CCC(C3)O4)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: MOGIBPAWZYJFHG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 552.65, ALogP 4.36, HBA 8, HBD 1, PSA 111.99, QED 0.39
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC[C@H](F)C3)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1
InChIKey: KIEQDRSOYHECPG-NRFANRHFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 542.63, ALogP 4.85, HBA 7, HBD 1, PSA 102.76, QED 0.39
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CC[C@H](F)C3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: FCCBNXQRQJFVDM-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 528.61, ALogP 4.54, HBA 7, HBD 1, PSA 102.76, QED 0.41
Compound (SMILES): COC1CCN(S(=O)(=O)c2ccc(Oc3cc(OCC=C(C)C)cc(C(=O)Nc4cc(C)n(C)n4)c3)cc2)CC1
InChIKey: SSKMAFJLOGCTSG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 568.7, ALogP 4.92, HBA 8, HBD 1, PSA 111.99, QED 0.35
Compound (SMILES): COC1CCN(S(=O)(=O)c2ccc(Oc3cc(OCC=C(C)C)cc(C(=O)Nc4ccn(C)n4)c3)cc2)CC1
InChIKey: HKVWZJIDORPBSW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 554.67, ALogP 4.61, HBA 8, HBD 1, PSA 111.99, QED 0.36
Compound (SMILES): Cc1nn(-c2ccccc2)cc1-c1ccnc2ccccc12
InChIKey: VOGKDWAYBUFNED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 285.35, ALogP 4.4, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): Cc1c(-c2ccnc3ccccc23)cnn1-c1ccccc1
InChIKey: AITBHINBCNTNCN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 285.35, ALogP 4.4, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1-c1ccnc2ccccc12
InChIKey: DHKGTCFEVVYWGO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 299.38, ALogP 4.7, HBA 3, HBD 0, PSA 30.71, QED 0.54
Compound (SMILES): Fc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: AAQLGZRECZLSBE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 289.31, ALogP 4.23, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: YBGJGTRWDKTGRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 339.32, ALogP 5.11, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): Clc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: CDYAULNOJRPJMB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 305.77, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.54
Compound (SMILES): COc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: WSCLENBLVSFSQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 301.35, ALogP 4.1, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: RYNBHQRIQWPDIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 3.79, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): CCOc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: ZDSJHTPIUSUYSG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 315.38, ALogP 4.49, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): c1ccc(COc2ccc3c(-c4cnn(-c5ccccc5)c4)ccnc3c2)cc1
InChIKey: ULOSWQLZXFWNJV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 377.45, ALogP 5.67, HBA 4, HBD 0, PSA 39.94, QED 0.4
Compound (SMILES): COCCOc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: HHYCDNQUPPMKKX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 345.4, ALogP 4.11, HBA 5, HBD 0, PSA 49.17, QED 0.49
Compound (SMILES): COCCCOc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: PNPFEXKCCVABSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.43, ALogP 4.5, HBA 5, HBD 0, PSA 49.17, QED 0.46
Compound (SMILES): OCCCOc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: OHKJESZTLRXJBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 3.85, HBA 5, HBD 1, PSA 60.17, QED 0.54
Compound (SMILES): c1ccc(-n2cc(-c3ccnc4cc(OCCCN5CCCC5)ccc34)cn2)cc1
InChIKey: VLRCXMWQAGVTGT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.95, HBA 5, HBD 0, PSA 43.18, QED 0.41
Compound (SMILES): c1ccc(-n2cc(-c3ccnc4cc(OCCCN5CCCCC5)ccc34)cn2)cc1
InChIKey: BTNRRBHRYCSZMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.54, ALogP 5.34, HBA 5, HBD 0, PSA 43.18, QED 0.38
Compound (SMILES): c1ccc(-n2cc(-c3ccnc4cc(OCCCN5CCOCC5)ccc34)cn2)cc1
InChIKey: OKLQKPXLFSKNAI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.51, ALogP 4.19, HBA 6, HBD 0, PSA 52.41, QED 0.42
Compound (SMILES): CN(C)CCOc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: GZAWQUKOOKUFPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 4.03, HBA 5, HBD 0, PSA 43.18, QED 0.52
Compound (SMILES): c1ccc(-n2cc(-c3ccnc4cc(OCCN5CCCC5)ccc34)cn2)cc1
InChIKey: IRJOLKVSPWBQMN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 4.56, HBA 5, HBD 0, PSA 43.18, QED 0.49
Compound (SMILES): c1ccc(-n2cc(-c3ccnc4cc(OCCN5CCCCC5)ccc34)cn2)cc1
InChIKey: YNRWXULFBIWSGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 398.51, ALogP 4.95, HBA 5, HBD 0, PSA 43.18, QED 0.46
Compound (SMILES): c1ccc(-n2cc(-c3ccnc4cc(OCCN5CCOCC5)ccc34)cn2)cc1
InChIKey: BXCQZSGOHLPFBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 400.48, ALogP 3.8, HBA 6, HBD 0, PSA 52.41, QED 0.49
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc3c(-c4cnn(-c5ccccc5)c4)ccnc3c2)CC1
InChIKey: FVERYMXRPUFAJS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.54, ALogP 3.63, HBA 6, HBD 0, PSA 63.49, QED 0.46
Compound (SMILES): CN(C)C(=O)COc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
InChIKey: ZUPAMCSHOGOQRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 3.55, HBA 5, HBD 0, PSA 60.25, QED 0.54
Compound (SMILES): O=C(COc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1)N1CCOCC1
InChIKey: SJRZFXNANSEKHZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 3.33, HBA 6, HBD 0, PSA 69.48, QED 0.5
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(F)ccc34)cc2OC)cn1
InChIKey: MPZNWDCJFYRKFH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.44, ALogP 4.57, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(F)cc34)cc2OC)cn1
InChIKey: VCWSLEWLUZQPBS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.44, ALogP 4.57, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4ncc(C)s4)c(OC)c3)ccnc2c1
InChIKey: OZIZBAWFMYRHDD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 435.51, ALogP 4.99, HBA 7, HBD 1, PSA 82.57, QED 0.44
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1noc(C)c1C
InChIKey: CLNJNVQBKCEOLA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 463.49, ALogP 4.84, HBA 8, HBD 1, PSA 104.94, QED 0.4
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4noc(C)c4C)c(OC)c3)ccnc2c1
InChIKey: OQLVVMGCNQOROZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.46, ALogP 4.83, HBA 7, HBD 1, PSA 95.71, QED 0.45
Compound (SMILES): COc1ccc2nccc(Oc3ccc(CC(=O)Nc4noc(C)c4C)c(OC)c3)c2c1
InChIKey: IFPFJZIFITZNRW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.46, ALogP 4.83, HBA 7, HBD 1, PSA 95.71, QED 0.45
Compound (SMILES): COc1cc(Oc2ccnc3cc(F)ccc23)ccc1CC(=O)Nc1noc(C)c1C
InChIKey: KHQIHWMLBYCIHB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.43, ALogP 4.96, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): COc1cc(Oc2ccnc3ccc(F)cc23)ccc1CC(=O)Nc1noc(C)c1C
InChIKey: JRWDTEMXRPOSNU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.43, ALogP 4.96, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)no1
InChIKey: SXAVOOSGLYHVJW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.46, ALogP 4.78, HBA 7, HBD 1, PSA 95.71, QED 0.43
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4n[nH]c(C)c4C)c(OC)c3)ccnc2c1
InChIKey: DBDUMMKYYKJJID-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.48, ALogP 4.57, HBA 6, HBD 2, PSA 98.36, QED 0.44
Compound (SMILES): CCc1c[nH]nc1NC(=O)Cc1ccc(Oc2ccnc3cc(OC)ccc23)cc1OC
InChIKey: BZAOYXZLPUIEJZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.48, ALogP 4.51, HBA 6, HBD 2, PSA 98.36, QED 0.43
Compound (SMILES): CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)n[nH]1
InChIKey: SDLZNEBGHGGFNW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 462.51, ALogP 4.52, HBA 7, HBD 2, PSA 107.59, QED 0.38
Compound (SMILES): CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)n[nH]1
InChIKey: OFGUFFNSCXNTNV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.48, ALogP 4.51, HBA 6, HBD 2, PSA 98.36, QED 0.43
Compound (SMILES): COc1cc(Oc2ncnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1cn(C)nc1C
InChIKey: XBROJUXHWFXTOG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.49, ALogP 3.67, HBA 9, HBD 1, PSA 109.62, QED 0.42
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1cn(C)nc1C
InChIKey: YKRJUNOOAMJFCU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.51, ALogP 4.28, HBA 8, HBD 1, PSA 96.73, QED 0.42
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
InChIKey: YYPVGQBXTJNGFW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(CC(=O)Nc4cn(C)nc4C)cc3)c2cc1OC
InChIKey: LJZDAUHIEXUPMS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cnn(C)c4C)c(OC)c3)ccnc2c1
InChIKey: YQVZJSYFTHDUNC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cnn(C)c4)c(OC)c3)ccnc2c1
InChIKey: MUWXXFVRGSATHH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.45, ALogP 3.96, HBA 7, HBD 1, PSA 87.5, QED 0.49
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cc(C)nn4C)c(OC)c3)ccnc2c1
InChIKey: QLGPUCHJSSSJAW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.48, ALogP 4.27, HBA 7, HBD 1, PSA 87.5, QED 0.47
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)Nc4cc(C)cc(CN(C)C)c4)c(OC)c3)ccnc2c1
InChIKey: QAQWRVQXBRITDM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.58, ALogP 5.6, HBA 6, HBD 1, PSA 72.92, QED 0.33
Compound (SMILES): CCn1cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)cn1
InChIKey: QZXMREJVHYOFOD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.47, ALogP 3.84, HBA 8, HBD 1, PSA 100.39, QED 0.45
Compound (SMILES): COc1ccc2c(Oc3cnc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
InChIKey: FSFLUUXFGRLPMG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.47, ALogP 3.66, HBA 8, HBD 1, PSA 100.39, QED 0.47
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCO)nc3n(C)c2=O)c1F
InChIKey: NCFRQFILHAYXLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.47, ALogP 1.83, HBA 8, HBD 3, PSA 126.21, QED 0.47
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCCO)nc3n(C)c2=O)c1F
InChIKey: HCWAUGCXCGOSNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 467.5, ALogP 2.22, HBA 8, HBD 3, PSA 126.21, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NC4CCOCC4)nc3n(C)c2=O)c1F
InChIKey: YZAAVFCNANVFCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 493.54, ALogP 3.02, HBA 8, HBD 2, PSA 115.21, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4ccccc4)nc3n(C)c2=O)c1F
InChIKey: HTAAKYKJJVSDSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 485.52, ALogP 4.17, HBA 7, HBD 2, PSA 105.98, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4cccnc4)nc3n(C)c2=O)c1F
InChIKey: DZCOPPRDWYYOQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.5, ALogP 3.56, HBA 8, HBD 2, PSA 118.87, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(Nc4cnn(C)c4)nc3n(C)c2=O)c1F
InChIKey: UTJYRNWRYPCMJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 489.51, ALogP 2.9, HBA 9, HBD 2, PSA 123.8, QED 0.41
Compound (SMILES): C[C@@](CCn1ccc(-c2ccc(Cl)cc2F)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: ODGRPKMHEBNTQP-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.86, ALogP 2.01, HBA 6, HBD 2, PSA 105.47, QED 0.55
Compound (SMILES): C[C@@](CCn1ccc(-c2ccc(F)c(F)c2F)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: VIZDLJJVSWKHAS-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 418.39, ALogP 1.63, HBA 6, HBD 2, PSA 105.47, QED 0.42
Compound (SMILES): C[C@@](CCn1ccc(-c2ccc(Cl)c(F)c2F)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: JDALVRLKLJTOMR-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 434.85, ALogP 2.15, HBA 6, HBD 2, PSA 105.47, QED 0.41
Compound (SMILES): C[C@@](CCn1ccc(-c2ccc3ccccc3c2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: WWCJHUPMFCOUFO-OAQYLSRUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 414.48, ALogP 2.37, HBA 6, HBD 2, PSA 105.47, QED 0.48
Compound (SMILES): C[C@@](CCn1ccc(-c2ccc(-c3ccccn3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: GVJJDWNTWSOHQV-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.51, ALogP 2.28, HBA 7, HBD 2, PSA 118.36, QED 0.43
Compound (SMILES): C[C@@](CCn1ccc(-c2ccc(-c3ccncc3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: XRFCFALKVDYJQY-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 441.51, ALogP 2.28, HBA 7, HBD 2, PSA 118.36, QED 0.43
Compound (SMILES): COc1ncc(-c2ccc(-c3ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c3)cc2)cn1
InChIKey: VVVLBARMEUTTSK-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.52, ALogP 1.68, HBA 9, HBD 2, PSA 140.48, QED 0.37
Compound (SMILES): COc1cnc(-c2ccc(-c3ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c3)cc2)nc1
InChIKey: AQQPPPGVROMLEJ-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 472.52, ALogP 1.68, HBA 9, HBD 2, PSA 140.48, QED 0.37
Compound (SMILES): C[C@@](CCn1ccc(-c2ccc(-c3nccs3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: FTTVJBWCONWODZ-HXUWFJFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 447.54, ALogP 2.34, HBA 8, HBD 2, PSA 118.36, QED 0.42
Compound (SMILES): C[C@@](CCn1ccc(-c2ccc(-c3ccon3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: RTYKUFGINMFHSD-HXUWFJFHSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 431.47, ALogP 1.87, HBA 8, HBD 2, PSA 131.5, QED 0.43
Compound (SMILES): C[C@@](CCn1ccc(-c2ccc(-n3nccn3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: QSXIGYJNQBFDCD-LJQANCHMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC expressed in Escherichia coli using UDP-3-O-N-acetylglucosamine substrate measured after 30 mins by mass spectrometry
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 431.47, ALogP 0.79, HBA 9, HBD 2, PSA 136.18, QED 0.42
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)[C@H](O)[C@H](C)O1
InChIKey: WGLAPUDCSHXKJZ-BLQQQYGCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 803.86, ALogP 3.64, HBA 14, HBD 8, PSA 250.28, QED 0.04
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1
InChIKey: OBZKXYPZHKMZMG-WNRPIQNBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 799.83, ALogP 2.79, HBA 16, HBD 7, PSA 251.89, QED 0.04
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1
InChIKey: HVOKYJBVRMOEJD-SHNXHHRMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 4129 nM (pChEMBL 5.380000114440918)
Descriptors: MW 813.86, ALogP 3.18, HBA 16, HBD 7, PSA 251.89, QED 0.04
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1
InChIKey: HXDNSJMGYHOEPI-NCPLOYRMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 827.89, ALogP 3.57, HBA 16, HBD 7, PSA 251.89, QED 0.03
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NCc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)[C@H](O)[C@H](C)O1
InChIKey: FXLZXOUIRJSQRG-OFWOZGGXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 841.91, ALogP 3.96, HBA 16, HBD 7, PSA 251.89, QED 0.03
Compound (SMILES): COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC
InChIKey: BAQAWVMHTOQJCI-FQEVSTJZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK phosphorylation in human Karpas-299 cells after 1 hr
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 491.59, ALogP 4.09, HBA 8, HBD 2, PSA 97.84, QED 0.46
Compound (SMILES): CNc1nccc(N2CCC[C@H](C(=O)NCc3ccc(C)cc3)C2)n1
InChIKey: MNLMJJREZZQISR-INIZCTEOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.44, ALogP 2.36, HBA 5, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4ccccc4)n3)C2)cc1
InChIKey: CMLFUZWZYHQJSJ-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.51, ALogP 4.06, HBA 5, HBD 2, PSA 70.15, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(NCc4ccccc4)n3)C2)cc1
InChIKey: MBJYQMLEOHTTNU-QFIPXVFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 415.54, ALogP 3.93, HBA 5, HBD 2, PSA 70.15, QED 0.61
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cccc(Cl)c4)n3)C2)cc1
InChIKey: LOOMUSJBEDLQTQ-IBGZPJMESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 435.96, ALogP 4.71, HBA 5, HBD 2, PSA 70.15, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4ccc(Cl)cc4)n3)C2)cc1
InChIKey: WIBSFSHETKTJQH-IBGZPJMESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 435.96, ALogP 4.71, HBA 5, HBD 2, PSA 70.15, QED 0.59
Compound (SMILES): COc1cccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)c1
InChIKey: MUGOITOAQXBNHB-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 9022 nM (pChEMBL 5.039999961853027)
Descriptors: MW 431.54, ALogP 4.07, HBA 6, HBD 2, PSA 79.38, QED 0.59