lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: DFVBLFJUHBOAGA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.43, ALogP 5.1, HBA 3, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: WDQRLTKGVOVSCZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.87, ALogP 4.87, HBA 3, HBD 1, PSA 62.54, QED 0.5
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)Cc1cccc3ccccc13)CC2
InChIKey: OMXKUEXZCQUFSZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.45, ALogP 4.15, HBA 3, HBD 1, PSA 62.54, QED 0.54
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)Cc1c[nH]c3ccccc13)CC2
InChIKey: VUKXPPCLOKSGNR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 3.47, HBA 3, HBD 2, PSA 78.33, QED 0.55
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)CCc1cccc3ccccc13)CC2
InChIKey: HBXJDSAOTZJQAG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.48, ALogP 4.54, HBA 3, HBD 1, PSA 62.54, QED 0.51
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N3CCc4c(c5ccccc5n4CC(=O)O)C3)cc2)cc1
InChIKey: PJEVQOJEJXZQAR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 5.15, HBA 3, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N3CCc4c(c5cccc(Cl)c5n4CC(=O)O)C3)cc2)cc1
InChIKey: UFMGJYNRGIGTIF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.97, ALogP 5.81, HBA 3, HBD 1, PSA 62.54, QED 0.4
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: MTLOUGLEHWJVAT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.92, HBA 3, HBD 1, PSA 62.54, QED 0.8
Compound (SMILES): O=C(O)Cn1c2c(c3cccc(Cl)c31)CN(C(=O)c1ccccc1)CC2
InChIKey: SJSNYYXMOAPKKO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 368.82, ALogP 3.58, HBA 3, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: NQQNHUALWFENLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.44, ALogP 3.47, HBA 5, HBD 2, PSA 85.89, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCCc2ccccc2)c(OC)c1
InChIKey: PNCCOBRIMHWZEW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 410.47, ALogP 3.51, HBA 5, HBD 2, PSA 85.89, QED 0.65
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1Cl
InChIKey: DFUVBJKPZRTNNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.86, ALogP 4.14, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: HFWBZVFHPYLBTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 410.47, ALogP 3.81, HBA 5, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)N(C)C1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: HISJWAKJMJWQPT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.47, ALogP 3.81, HBA 5, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(CC)NC(=O)NC1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: MNARIJUQEZQKAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.47, ALogP 3.86, HBA 5, HBD 2, PSA 85.89, QED 0.65
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)ccc1OCc1ccccc1
InChIKey: QOEWGDITQMOJFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.51, ALogP 4.65, HBA 5, HBD 2, PSA 85.89, QED 0.48
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c3ccccc32)c1
InChIKey: XGMAFLGVQDFESM-HZHRSRAPSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 466.45, ALogP 5.64, HBA 5, HBD 1, PSA 113.89, QED 0.22
Compound (SMILES): O=C(O)c1cccc(CN2C(=O)/C(=C/c3ccc(-c4ccc(F)c(Cl)c4)o3)c3ccccc32)c1
InChIKey: IRGLJOMTFFOSAQ-KGENOOAVSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 473.89, ALogP 6.52, HBA 3, HBD 1, PSA 70.75, QED 0.33
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCC(=O)NO)CC2
InChIKey: BABGDAWTRPMGMJ-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in High5 insect cells using Boc-Lys (-acetyl)-AM) as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 500.55, ALogP 2.92, HBA 8, HBD 3, PSA 132.42, QED 0.26
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCCC(=O)NO)CC2
InChIKey: CDDOIYGOWWHPGF-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in High5 insect cells using Boc-Lys (-acetyl)-AM) as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 514.58, ALogP 3.31, HBA 8, HBD 3, PSA 132.42, QED 0.24
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCCCC(=O)NO)CC2
InChIKey: OIBCAWLRNKTYRE-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in High5 insect cells using Boc-Lys (-acetyl)-AM) as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 528.6, ALogP 3.7, HBA 8, HBD 3, PSA 132.42, QED 0.22
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCC(=O)NO)CC2
InChIKey: GGNCLCVNKMIJNC-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in High5 insect cells using Boc-Lys (-acetyl)-AM) as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 472.49, ALogP 2.14, HBA 8, HBD 3, PSA 132.42, QED 0.39
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCC(=O)NO)CC2
InChIKey: SCJHIANVXFDJFN-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in High5 insect cells using Boc-Lys (-acetyl)-AM) as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 486.52, ALogP 2.53, HBA 8, HBD 3, PSA 132.42, QED 0.36
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CNCCS(C)(=O)=O)o1
InChIKey: OYABZIPDNINJFK-MDZDMXLPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant ErbB-2 (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.07, ALogP 5.8, HBA 8, HBD 2, PSA 106.35, QED 0.21
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)o1
InChIKey: YRXYQXDOPAYQGP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant ErbB-2 (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.06, ALogP 5.03, HBA 8, HBD 2, PSA 106.35, QED 0.2
Compound (SMILES): Cc1ncnc(Oc2ccc(OCc3ccccn3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)o1
InChIKey: OXVLLRKQVDMXSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 553.04, ALogP 4.33, HBA 9, HBD 1, PSA 116.44, QED 0.23
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1/C=C/c1cccc(NC(=O)/C=C/CN(C)C)c1
InChIKey: TWMZKGXRZWPZRK-OXDGOREKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant ErbB-2 (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.1, ALogP 6.86, HBA 7, HBD 2, PSA 103.17, QED 0.19
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1/C=C/c1ccc(CNCCS(C)(=O)=O)o1
InChIKey: VCWFAEZKDDTJAN-MDZDMXLPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant ErbB-2 (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.09, ALogP 5.53, HBA 9, HBD 2, PSA 130.14, QED 0.21
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)o1
InChIKey: KKWFWVKVLSWPSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 576.08, ALogP 4.76, HBA 9, HBD 2, PSA 130.14, QED 0.2
Compound (SMILES): Cc1ncc(C#N)c(Oc2ccc(OCc3ccccn3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)o1
InChIKey: GELRDEZPYDXMGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 577.06, ALogP 4.81, HBA 9, HBD 1, PSA 127.34, QED 0.21
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(-c2cncc(C#N)c2Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1
InChIKey: PLBDKOARHWKLIA-FNORWQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 539.04, ALogP 6.05, HBA 7, HBD 2, PSA 103.17, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(-c4cncc(C#N)c4Nc4ccc(OCc5ccccn5)c(Cl)c4)cc3)cc2)CC1
InChIKey: BFPSUMVLICHEMB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 644.18, ALogP 6.99, HBA 8, HBD 2, PSA 106.41, QED 0.17
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(-c2cncc(C#N)c2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1
InChIKey: LTNGPYJDFSYHIY-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 556.04, ALogP 6.79, HBA 6, HBD 2, PSA 90.28, QED 0.21
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(-c4cncc(C#N)c4Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)cc3)cc2)CC1
InChIKey: HYJUKBJZOYYOGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 661.18, ALogP 7.74, HBA 7, HBD 2, PSA 93.52, QED 0.16
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(-c2cncc(C#N)c2Nc2ccc(F)c(Cl)c2)cc1
InChIKey: YFFTUTDOISJKNI-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 449.92, ALogP 5.21, HBA 5, HBD 2, PSA 81.05, QED 0.48
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(-c4cncc(C#N)c4Nc4ccc(F)c(Cl)c4)cc3)cc2)CC1
InChIKey: TUWKAINTBNFPSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 555.06, ALogP 6.16, HBA 6, HBD 2, PSA 84.29, QED 0.28
Compound (SMILES): CC(=O)c1ccc(Nc2c(C#N)cncc2-c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1
InChIKey: IBFXEGXEBATVDU-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.52, ALogP 4.62, HBA 6, HBD 2, PSA 98.12, QED 0.39
Compound (SMILES): CC(=O)c1ccc(Nc2c(C#N)cncc2-c2ccc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)cc2)cc1
InChIKey: SQJMEIRFCPTONA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 544.66, ALogP 5.57, HBA 7, HBD 2, PSA 101.36, QED 0.28
Compound (SMILES): CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1NC(=O)/C=C/CN(C)C
InChIKey: IIVNGIXEDCYEJP-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 554, ALogP 4.93, HBA 8, HBD 2, PSA 135.93, QED 0.18
Compound (SMILES): CCOc1cc(N)c(C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1NC(=O)/C=C/CN(C)C
InChIKey: CRHHOHXNIKMBPH-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.02, ALogP 4.6, HBA 7, HBD 3, PSA 118.81, QED 0.25
Compound (SMILES): CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIKey: WWENZQRXUNKHJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 659.14, ALogP 5.87, HBA 9, HBD 2, PSA 139.17, QED 0.14
Compound (SMILES): CCOc1cc(N)c(C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIKey: ZOSJVBLEJMPEEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 629.16, ALogP 5.55, HBA 8, HBD 3, PSA 122.05, QED 0.18
Compound (SMILES): CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1NC(=O)/C=C/CN(C)C
InChIKey: KYITYRICHGVEAO-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 571.01, ALogP 5.67, HBA 7, HBD 2, PSA 123.04, QED 0.16
Compound (SMILES): CCOc1cc(N)c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1NC(=O)/C=C/CN(C)C
InChIKey: DTYRZJIJCBDMSC-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 541.02, ALogP 5.35, HBA 6, HBD 3, PSA 105.92, QED 0.22
Compound (SMILES): CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIKey: BUCSTRYRMLJUGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 676.14, ALogP 6.62, HBA 8, HBD 2, PSA 126.28, QED 0.13
Compound (SMILES): CCOc1cc(N)c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIKey: KUMUCDJXWXYHEV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 646.16, ALogP 6.29, HBA 7, HBD 3, PSA 109.16, QED 0.16
Compound (SMILES): CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)/C=C/CN(C)C
InChIKey: SYCDLHBLWKJQNK-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 464.88, ALogP 4.09, HBA 6, HBD 2, PSA 113.81, QED 0.33
Compound (SMILES): CCOc1cc(N)c(C(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)/C=C/CN(C)C
InChIKey: HYFRIENBZLGTIC-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.9, ALogP 3.77, HBA 5, HBD 3, PSA 96.69, QED 0.43
Compound (SMILES): CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIKey: LXSXCIYVAJUOHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 570.02, ALogP 5.04, HBA 7, HBD 2, PSA 117.05, QED 0.27
Compound (SMILES): CCOc1cc(N)c(C(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIKey: HFTFYAGYZBMDAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.04, ALogP 4.71, HBA 6, HBD 3, PSA 99.93, QED 0.36
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1NC(=O)/C=C/CN(C)C
InChIKey: LZTNXKNAAUFIGG-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 509.01, ALogP 5.02, HBA 6, HBD 2, PSA 92.79, QED 0.35
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIKey: IIKPZXNHNNUOAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 614.15, ALogP 5.96, HBA 7, HBD 2, PSA 96.03, QED 0.22
Compound (SMILES): CCOc1ccc(C(=O)Nc2nccc(-c3cccnc3)n2)cc1NC(=O)/C=C/CN(C)C
InChIKey: CBDAVFKSVAAHQI-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.51, ALogP 3.25, HBA 7, HBD 2, PSA 109.34, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)/C=C/CN(C)C)cc1C(=O)Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: UAYAHIZMPFVEGX-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 495.98, ALogP 5.68, HBA 4, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1C(=O)Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: QTNCCBNVGSFFAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 601.12, ALogP 6.62, HBA 5, HBD 2, PSA 73.91, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)/C=C/CN(C)C)cc1C(=O)Nc1nccc(-c2cccnc2)n1
InChIKey: XMBQZKVIIPBKTA-FNORWQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.49, ALogP 3.16, HBA 6, HBD 2, PSA 100.11, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1C(=O)Nc1nccc(-c2cccc(F)c2)n1
InChIKey: TUHOZCYXPAPEME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 538.63, ALogP 4.84, HBA 6, HBD 2, PSA 90.46, QED 0.35
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1cccc(NC(=O)/C=C/CN(C)C)c1
InChIKey: LGRVXYADPSWNIY-RGNKTVKFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant ErbB-2 (unknown origin) after 10 mins by DELFIA/time-resolved fluorometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.08, ALogP 7.13, HBA 6, HBD 2, PSA 79.38, QED 0.19
Compound (SMILES): c1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIKey: QKVRQZFQCGZLDA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 225.1
Compound (SMILES): C[N+]1(C)CCO[B-]1(c1ccccc1)c1ccccc1
InChIKey: LLZJYJPTHFNOMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.15
Compound (SMILES): c1ccc([B-]2(c3ccccc3)OC[C@@H]3CCC[NH+]32)cc1
InChIKey: MAWPESWLYSVGML-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.17
Compound (SMILES): c1ccc([B-]2(c3ccccc3)OC[C@H]3CCC[NH+]32)cc1
InChIKey: MAWPESWLYSVGML-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 265.17
Compound (SMILES): c1ccc([B-]2(c3ccccc3)[NH2+]CCCO2)cc1
InChIKey: WNWXZESRWSPEHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.13
Compound (SMILES): c1ccc([B-]2(c3ccccc3)OCC[N+]23CCNCC3)cc1
InChIKey: RXGJVWLWZUMSDO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 294.21
Compound (SMILES): c1ccc([B-]2(c3ccccc3)OCc3cccc[n+]32)cc1
InChIKey: UWSCJSOSXINLMD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 273.14
Compound (SMILES): O=C1C[NH2+][B-](c2ccccc2)(c2ccccc2)O1
InChIKey: DNSLODXLJMGOJL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 239.08
Compound (SMILES): O=C1O[B-](c2ccccc2)(c2ccccc2)[NH2+][C@H]1CO
InChIKey: LNPGTFHLFOEDKF-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.11
Compound (SMILES): c1ccc([B-]2(c3ccccc3)[NH2+]CCS2)cc1
InChIKey: JDCMTRGXERAKPR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 241.17
Compound (SMILES): Cc1ccc(B(O)c2ccc(C)cc2)cc1
InChIKey: ZJHMSSYDWCPSFN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 210.09
Compound (SMILES): Cc1ccc([B-]2(c3ccc(C)cc3)[NH2+]CCO2)cc1
InChIKey: APGXLCFFSIYZGI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 253.15
Compound (SMILES): Oc1cc(Cc2cc(Br)c(O)c(Br)c2Br)c(Br)c(Br)c1O
InChIKey: AGJKJTVMEUAIPC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B using para-nitrophenyl phosphate as substrate after 2 mins
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 610.72, ALogP 6.21, HBA 3, HBD 3, PSA 60.69, QED 0.28
Compound (SMILES): O=C(O)Cn1c2c(c3cc(Cl)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: GMSNGAAHZCRDTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Antagonist activity at ovine COX-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.82, ALogP 3.58, HBA 3, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): Cc1cccc2c3c(n(CC(=O)O)c12)CCN(C(=O)c1ccccc1)C3
InChIKey: LWSSNAISVQXGSU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 348.4, ALogP 3.23, HBA 3, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): Cc1ccc2c3c(n(CC(=O)O)c2c1)CCN(C(=O)c1ccccc1)C3
InChIKey: PCTZFTRZOSZCEB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.4, ALogP 3.23, HBA 3, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIKey: LDSARCQHFZFTIO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.4, ALogP 3.23, HBA 3, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: OVUVHMKJQLPYDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Antagonist activity at ovine COX-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.37, ALogP 3.06, HBA 3, HBD 1, PSA 62.54, QED 0.79
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)cc(F)c31)CN(C(=O)c1ccccc1)CC2
InChIKey: BTLHJJZUGWLEBW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 370.36, ALogP 3.2, HBA 3, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIKey: JCYDUAGFTWKEMN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.4, ALogP 2.93, HBA 4, HBD 1, PSA 71.77, QED 0.77
Compound (SMILES): CC(C)c1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIKey: GILPFRBHUUZGDZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 376.46, ALogP 4.05, HBA 3, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C1CCCCC1)CC2
InChIKey: MWALGAXFBJFLOX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux after 5 mins by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.42, ALogP 3.19, HBA 3, HBD 1, PSA 62.54, QED 0.93
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccs1)CC2
InChIKey: VXAZUHZNPMCSLD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.39, ALogP 3.13, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: LINXGADXFCBIBN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.82, ALogP 3.58, HBA 3, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: JMYRYCOGQOEXOC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.81, ALogP 3.72, HBA 3, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: PVCHZSUUQQWRNF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP2 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.25, ALogP 4.37, HBA 3, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: NVIBILUEGHHNNI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 4.08, HBA 3, HBD 1, PSA 62.54, QED 0.58
Compound (SMILES): O=C(O)Cn1c2c(c3cc(Cl)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: ULKXLZPONKIBOQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.88, ALogP 4.73, HBA 3, HBD 1, PSA 62.54, QED 0.52
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: IHAXLPDVOWLUOS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of beta-arrestin binding to recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes by beta-lactamase complementation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.43, ALogP 4.22, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1coc2ccccc12
InChIKey: PRUARMPYEKIAEC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 401.4, ALogP 3.2, HBA 5, HBD 2, PSA 76.27, QED 0.51
Compound (SMILES): O=C1NC(=O)C(c2cn3c4c(cc(Br)cc24)CNCC3)=C1c1coc2ccccc12
InChIKey: DMIAIRNHGRWXGV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 462.3, ALogP 3.82, HBA 5, HBD 2, PSA 76.27, QED 0.44
Compound (SMILES): O=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)c2cnccn2)CC3)=C1c1coc2ccccc12
InChIKey: CISDYZOOSAEOAZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 489.49, ALogP 3.4, HBA 7, HBD 1, PSA 110.33, QED 0.39
Compound (SMILES): O=C1NC(=O)C(c2cn3c4c(cccc24)CN(C(=O)Cc2ccncc2)CC3)=C1c1coc2ccccc12
InChIKey: QMDBRKNNOJGIRI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 502.53, ALogP 3.93, HBA 6, HBD 1, PSA 97.44, QED 0.38
Compound (SMILES): O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1coc2ccccc12
InChIKey: GJQXKPKXRZBKFA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 512.54, ALogP 4.52, HBA 5, HBD 1, PSA 87.79, QED 0.4
Compound (SMILES): O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCC(N4CCCCC4)CC2)CC3)=C1c1coc2ccccc12
InChIKey: QAFJCEUJWVLFFS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 595.68, ALogP 4.98, HBA 6, HBD 1, PSA 91.03, QED 0.34
Compound (SMILES): O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCOCC2)CC3)=C1c1coc2ccccc12
InChIKey: ANVVOODAIJRKDL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 514.51, ALogP 3.36, HBA 6, HBD 1, PSA 97.02, QED 0.41
Compound (SMILES): O=C1NC(=O)C(c2cn(CCO)c3ccc(Br)cc23)=C1c1coc2ccccc12
InChIKey: VVOSOZGTVRIAAV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 451.28, ALogP 3.71, HBA 5, HBD 2, PSA 84.47, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2cn(CCO)c3ccc(F)cc23)=C1c1coc2ccccc12
InChIKey: LLYBKCZLFZKDRV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 390.37, ALogP 3.09, HBA 5, HBD 2, PSA 84.47, QED 0.52
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ccc(F)cc23)=C1c1coc2ccccc12
InChIKey: ORAITFQPXDOKLI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.4, ALogP 3.48, HBA 5, HBD 2, PSA 84.47, QED 0.5
Compound (SMILES): NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIKey: SZZPJSIJJUHHIP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.29, ALogP 3.68, HBA 5, HBD 2, PSA 90.26, QED 0.46
Compound (SMILES): NCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: BLJUQKCPZSXZCL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 389.39, ALogP 3.05, HBA 5, HBD 2, PSA 90.26, QED 0.53
Compound (SMILES): CNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIKey: ZQAAVODIWHFROR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 478.35, ALogP 4.33, HBA 5, HBD 2, PSA 76.27, QED 0.32
Compound (SMILES): CNCCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: BFWKPILZIWRSEP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.44, ALogP 3.7, HBA 5, HBD 2, PSA 76.27, QED 0.37
Compound (SMILES): COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: FQPNNAYRVNITCM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.41, ALogP 3.6, HBA 5, HBD 1, PSA 73.47, QED 0.53
Compound (SMILES): COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: PFWNFUZTXGROBN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.4, ALogP 3.74, HBA 5, HBD 1, PSA 73.47, QED 0.51
Compound (SMILES): COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21
InChIKey: OATMDFWZHHIKAF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 465.3, ALogP 4.36, HBA 5, HBD 1, PSA 73.47, QED 0.44
Compound (SMILES): COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(F)c(F)cc21
InChIKey: NXMQDCGRTSYYID-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 422.39, ALogP 3.88, HBA 5, HBD 1, PSA 73.47, QED 0.5
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21
InChIKey: SBXZEXINQCGSMP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 422.24, ALogP 3.65, HBA 5, HBD 1, PSA 77.13, QED 0.5
Compound (SMILES): COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cc(Br)cnc21
InChIKey: IOXBQQNEPQTXSK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.29, ALogP 3.76, HBA 6, HBD 1, PSA 86.36, QED 0.45
Compound (SMILES): Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: VLZUPGCOYCWYRH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 343.34, ALogP 2.89, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): COCCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: HCSGJGMYCDWKCS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.4, ALogP 3, HBA 6, HBD 1, PSA 86.36, QED 0.53
Compound (SMILES): COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cn1
InChIKey: WOYUHPKNWONCFQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta-mediated YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE phosphorylation
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 373.37, ALogP 2.9, HBA 6, HBD 1, PSA 86.36, QED 0.56